ChemWiki - User contributions [en]

User:Ap5817

2018-03-08T16:37:03Z

Ap5817:

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations3.png|400px|thumb|Vibrational modes of NH3|centre]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center|thumb|Charge distribution of NH3]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length: 0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a.u.

2*E(NH3)= -113.115536 a.u.

E(N2)= -109.5251268 a.u.

E(H2)= -1.1785393 a.u.

3*E(H2)= -3.5359617 a.u.

ΔE= 2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.

The literature value of the Haber-Bosch process is ΔE= -45.8 kj/mol <ref name="LazyDog" />, which indicates that the process is still exothermic, but the amount of energy released is significantly smaller.

==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center|thumb|Charge distribution of Cl2]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.
==References==
<references>
<ref name="LazyDog">https://en.wikipedia.org/wiki/Haber_process.</ref>
</references>

User:Ap5817

2018-03-08T16:36:38Z

Ap5817: /* Calculation of the energy of the Haber-Bosch process */

User:Ap5817

2018-03-08T16:35:20Z

Ap5817:

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations3.png|400px|thumb|Vibrational modes of NH3|centre]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center|thumb|Charge distribution of NH3]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length: 0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a.u.

2*E(NH3)= -113.115536 a.u.

E(N2)= -109.5251268 a.u.

E(H2)= -1.1785393 a.u.

3*E(H2)= -3.5359617 a.u.

ΔE= 2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.

The literature value of the Haber-Bosch process is ΔE= -45.8 kj/mol <ref name="LazyDog" />
<references>
<ref name="LazyDog">https://en.wikipedia.org/wiki/Haber_process.</ref>
</references>, which indicates that the process is still exothermic, but the amount of energy released is significantly smaller.

==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center|thumb|Charge distribution of Cl2]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

User:Ap5817

2018-03-08T16:33:09Z

Ap5817:

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations3.png|400px|thumb|Vibrational modes of NH3|centre]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center|thumb|Charge distribution of NH3]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length: 0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a.u.

2*E(NH3)= -113.115536 a.u.

E(N2)= -109.5251268 a.u.

E(H2)= -1.1785393 a.u.

3*E(H2)= -3.5359617 a.u.

ΔE= 2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.

The literature value of the Haber-Bosch process is ΔE= -45.8 kj/mol <references/>, which indicates that the process is still exothermic, but the amount of energy released is significantly smaller.

==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center|thumb|Charge distribution of Cl2]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.
The quick brown fox jumps over the lazy dog.<ref name="LazyDog" />
<references>
<ref name="LazyDog">This is the lazy dog reference.</ref>
</references>

User:Ap5817

2018-03-08T16:32:20Z

Ap5817: /* Calculation of the energy of the Haber-Bosch process */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations3.png|400px|thumb|Vibrational modes of NH3|centre]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center|thumb|Charge distribution of NH3]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length: 0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a.u.

2*E(NH3)= -113.115536 a.u.

E(N2)= -109.5251268 a.u.

E(H2)= -1.1785393 a.u.

3*E(H2)= -3.5359617 a.u.

ΔE= 2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.

The literature value of the Haber-Bosch process is ΔE= -45.8 kj/mol <references/>, which indicates that the process is still exothermic, but the amount of energy released is significantly smaller.

==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center|thumb|Charge distribution of Cl2]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

User:Ap5817

2018-03-08T16:23:39Z

Ap5817: /* Charge Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations3.png|400px|thumb|Vibrational modes of NH3|centre]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center|thumb|Charge distribution of NH3]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length: 0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a.u.

2*E(NH3)= -113.115536 a.u.

E(N2)= -109.5251268 a.u.

E(H2)= -1.1785393 a.u.

3*E(H2)= -3.5359617 a.u.

ΔE= 2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.

==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center|thumb|Charge distribution of Cl2]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

User:Ap5817

2018-03-08T16:23:25Z

Ap5817: /* Charge Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations3.png|400px|thumb|Vibrational modes of NH3|centre]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center|thumb|Charges distribution of NH3]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length: 0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a.u.

2*E(NH3)= -113.115536 a.u.

E(N2)= -109.5251268 a.u.

E(H2)= -1.1785393 a.u.

3*E(H2)= -3.5359617 a.u.

ΔE= 2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.

==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center|thumb|Charge distribution of Cl2]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

User:Ap5817

2018-03-08T16:22:48Z

Ap5817: /* Charge Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations3.png|400px|thumb|Vibrational modes of NH3|centre]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center|thumb|Charges distribution of NH3]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length: 0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a.u.

2*E(NH3)= -113.115536 a.u.

E(N2)= -109.5251268 a.u.

E(H2)= -1.1785393 a.u.

3*E(H2)= -3.5359617 a.u.

ΔE= 2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.

==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

User:Ap5817

2018-03-08T16:21:56Z

Ap5817: /* Vibration analysis of NH3 */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations3.png|400px|thumb|Vibrational modes of NH3|centre]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length: 0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a.u.

2*E(NH3)= -113.115536 a.u.

E(N2)= -109.5251268 a.u.

E(H2)= -1.1785393 a.u.

3*E(H2)= -3.5359617 a.u.

ΔE= 2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.

==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

User:Ap5817

2018-03-08T16:19:56Z

Ap5817: /* Vibration analysis of NH3 */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations3.png|400px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length: 0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a.u.

2*E(NH3)= -113.115536 a.u.

E(N2)= -109.5251268 a.u.

E(H2)= -1.1785393 a.u.

3*E(H2)= -3.5359617 a.u.

ΔE= 2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.

==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

File:Adrian Popescu Vibrations3.png

2018-03-08T16:19:34Z

Ap5817:

File:Adrian Popescu Vibrations2.png

2018-03-08T16:17:55Z

Ap5817: Ap5817 uploaded a new version of File:Adrian Popescu Vibrations2.png

User:Ap5817

2018-03-08T16:10:43Z

Ap5817: /* Calculation of the energy of the Haber-Bosch process */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations2.png|400px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length: 0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a.u.

2*E(NH3)= -113.115536 a.u.

E(N2)= -109.5251268 a.u.

E(H2)= -1.1785393 a.u.

3*E(H2)= -3.5359617 a.u.

ΔE= 2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.

==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

User:Ap5817

2018-03-08T16:10:02Z

Ap5817: /* Calculation of the energy of the Haber-Bosch process */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations2.png|400px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length: 0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE= 2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.

==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

User:Ap5817

2018-03-08T16:09:38Z

Ap5817: /* Analysis of H2 */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations2.png|400px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length: 0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

User:Ap5817

2018-03-08T16:09:05Z

Ap5817: /* Vibration analysis of NH3 */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations2.png|400px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

User:Ap5817

2018-03-08T16:08:41Z

Ap5817:

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations2.png|400px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

User:Ap5817

2018-03-08T16:08:08Z

Ap5817:

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations2.png|400px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies.

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the Cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

User:Ap5817

2018-03-08T12:21:37Z

Ap5817:

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations2.png|400px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes )

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method: RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

User:Ap5817

2018-03-08T12:05:14Z

Ap5817: /* Vibration analysis of NH3 */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Vibrations2.png|400px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

File:Adrian Popescu Vibrations2.png

2018-03-08T12:03:50Z

Ap5817:

File:Adrian Popescu lumo.png

2018-03-07T20:38:08Z

Ap5817:

User:Ap5817

2018-03-07T20:37:13Z

Ap5817: /* Molecular orbitals Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.
[[File:Adrian_Popescu_homo.png|400px|thumb|center|1πg* antibonding orbital]]
The 1πg* orbital is high in energy, and is the HOMO (Highest Occupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3py (or 3pz, as the orbitals are degenerate) AOs of the Cl atoms.
[[File:Adrian_Popescu_lumo.png|400px|thumb|center|3σu* antibonding orbital]]
The 3σu* orbital is high in energy, and is the LUMO (Lowest Unoccupied Molecular Orbital). It corresponds to the antibonding orbital formed by the 3px AOs of the Cl atoms.

File:Adrian Popescu homo.png

2018-03-07T20:30:34Z

Ap5817:

User:Ap5817

2018-03-07T20:27:53Z

Ap5817: /* Molecular orbitals Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital3.png|400px|thumb|center|3σg bonding orbital]]
The 3σg orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 3px AOs of the Cl atoms.

File:Adrian Popescu orbital3.png

2018-03-07T20:21:34Z

Ap5817:

User:Ap5817

2018-03-07T20:19:32Z

Ap5817: /* Molecular orbitals Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.
[[File:Adrian_Popescu_orbital2.png|400px|thumb|center|2σu* antibonding orbital]]
The 2σu* orbital is higher in energy than the 2σg orbital, is occupied, and corresponds to the antibonding orbital formed by the 2s AOs of the Cl atoms.

File:Adrian Popescu orbital2.png

2018-03-07T20:16:21Z

Ap5817:

User:Ap5817

2018-03-07T19:53:02Z

Ap5817: /* Molecular orbitals Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.

User:Ap5817

2018-03-07T19:50:05Z

Ap5817: /* Molecular orbitals Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:Adrian_Popescu_orbital1_.png|400px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.

File:Orbital1 .png

2018-03-07T19:49:38Z

Ap5817:

User:Ap5817

2018-03-07T19:36:54Z

Ap5817: /* Charge Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px|center]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:Adrian_Popescu_orbital1.png|1000px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.

User:Ap5817

2018-03-07T19:35:51Z

Ap5817: /* Charge Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges2.png|400px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:Adrian_Popescu_orbital1.png|1000px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.

File:Adrian Popescu Cl2 Charges2.png

2018-03-07T19:35:23Z

Ap5817:

User:Ap5817

2018-03-07T19:30:20Z

Ap5817: /* Charge Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|400px]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges.png|1000px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:Adrian_Popescu_orbital1.png|1000px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.

User:Ap5817

2018-03-07T19:30:08Z

Ap5817: /* Charge Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|150px]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges.png|1000px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:Adrian_Popescu_orbital1.png|1000px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.

User:Ap5817

2018-03-07T19:29:58Z

Ap5817: /* Charge Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges2.png|1500px]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges.png|1000px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:Adrian_Popescu_orbital1.png|1000px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.

File:Adrian Popescu Charges2.png

2018-03-07T19:29:42Z

Ap5817:

User:Ap5817

2018-03-07T14:41:10Z

Ap5817: /* Charge Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges.png|1500px]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges.png|1000px|center]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

===Molecular orbitals Analysis===
[[File:Adrian_Popescu_orbital1.png|1000px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.

User:Ap5817

2018-03-07T14:40:46Z

Ap5817: /* Molecular orbitals Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges.png|1500px]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges.png|1000px]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.
===Molecular orbitals Analysis===
[[File:Adrian_Popescu_orbital1.png|1000px|thumb|center|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.

User:Ap5817

2018-03-07T14:39:13Z

Ap5817: /* Molecular orbitals Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges.png|1500px]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges.png|1000px]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.
===Molecular orbitals Analysis===
[[File:Adrian_Popescu_orbital1.png|1000px|thumb|2σg bonding orbital]]
The 2σg bonding orbital is deep in energy, occupied, and corresponds to the bonding orbital formed by the 2s AOs of the Cl atoms.

User:Ap5817

2018-03-07T14:30:34Z

Ap5817: /* Molecular orbitals Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges.png|1500px]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges.png|1000px]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.
===Molecular orbitals Analysis===
[[File:Adrian_Popescu_orbital1.png|1000px]]

User:Ap5817

2018-03-07T14:30:23Z

Ap5817: /* Molecular orbitals Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges.png|1500px]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges.png|1000px]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.
===Molecular orbitals Analysis===
[[File:Adrian_Popescu_orbital1.png|150px]]

User:Ap5817

2018-03-07T14:30:12Z

Ap5817:

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges.png|1500px]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges.png|1000px]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.
===Molecular orbitals Analysis===
[[File:Adrian_Popescu_orbital1.png|1500px]]

File:Adrian Popescu orbital1.png

2018-03-07T14:29:05Z

Ap5817:

User:Ap5817

2018-03-07T13:41:10Z

Ap5817: /* Analysis of Cl2 */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges.png|1500px]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges.png|1000px]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.
===Molecular orbitals Analysis===

User:Ap5817

2018-03-07T13:36:24Z

Ap5817: /* Charge Analysis */

== NH3 molecule ==
=== NH3 calculations ===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -56.557768 a.u.

Bond length:1.01789 Å

Bond angle: 105.741 °C

Point Group: C3v<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>

<jmol><jmolApplet>
<script>frame x.y</script>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ADRIAN_POPESCU_PHUNT_NH3_OPTF_POP.LOG]]

==Vibration analysis of NH3==
[[File:Adrian_Popescu_Display_Vibrations.png|1000px]]
===Vibrational modes===
Number of vibrational modes: 6

Number of degenerate modes: 4 (2 pairs of degenerate vibrational modes

Number of bending motions: 3

Number of stretching motions: 3

The most symmetric vibrational mode: mode #4

The ''umbrella mode'': mode #1

Number of bands expected to be seen in an experimental spectrum of gaseous ammonia: 5
===Charge Analysis===
[[File:Adrian_Popescu_Charges.png|1500px]]

Charge on the N atom: -1.125

Charge on the H atom: 0.375

As Nitrogen has an electronegativity value of 3.04, which is significantly larger than the one of Hidrogen (2.2), it is expected that on the Nitrogen there will be a negative charge and on Hidrogen a possitive charge.

==Reactivity of the Haber-Bosch process==
===Analysis of H2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -1.1785393 a.u.

Bond length:0.7428 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000007 0.001200 YES</pre>
<pre>
Vibrational mode Frequency Infrared
#1 4465.6 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Analysis of N2===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -109.5241268 a.u.

Bond length: 1.1055 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
<pre>
Vibrational mode Frequency Infrared
#1 2457.33 0.0000
</pre>
There are no vibrational modes with negative frequencies

===Calculation of the energy of the Haber-Bosch process===
N2 + 3H2 -> 2NH3

E(NH3)= -56.557768 a u

2*E(NH3)= -113.115536 a u

E(N2)= -109.5251268 a u

E(H2)= -1.1785393 a u

3*E(H2)= -3.5359617 a u

ΔE=2*E(NH3) - [E(N2) + 3*E(H2)] = -145.57 kj/mol

As the reaction is exothermic, the ammonia product is more stable than the gaseous reactants.
==Analysis of Cl2==
===General Analysis===
Calculation method:RB3LYP

Basis Set = 6-31G(d,p)

Final Energy: E(RB3LYP) = -920.3498788 a.u.

Bond length: 2.0417 Å
===Vibrational Analysis===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES

</pre>
<pre>
Vibrational mode Frequency Infrared
#1 520.32 0.0000
</pre>
There are no vibrational modes with negative frequencies
===Charge Analysis===
[[File:Adrian_Popescu_Cl2_Charges.png|1000px]]
As the Cl2 molecule is made up of identical Cl atoms, the bond between them will be 100% covalent, the electrons that form the sigma bond are equally shared between the cl atoms, so the charge on each Cl atom is zero.

User:Ap5817

2018-03-07T13:27:48Z

Ap5817:

User:Ap5817

2018-03-07T13:27:08Z

Ap5817:

File:Adrian Popescu Cl2 Charges.png

2018-03-07T13:25:53Z

Ap5817: