ChemWiki - User contributions [en]

Rep:Mod:ks4116

2017-03-21T17:59:52Z

Ks4116: /* F2 Molecular Orbitals */

==Introduction to Molecular Modelling 2==

===NH3 Molecule===

====Summary Information of NH3====
Molecule = NH3

Calculation Method = RB3LYP

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

Final Energy = -56.55776873 a.u.

RMS gradient = 0.00000485 a.u.

Point Group = C3V

Optimised N-H Bond Distance = 1.01798 Angstrom

Optimised H-N-H Bond Angle = 105.741 Degrees

<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>

====Image of NH3====
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:KSHAH_NH3_OPTF_POP.LOG]]

[[File:Screenshot_ks4116.png]]

====Vibrational Modes and Charges Information====
From the 3N-6 rule, 6 modes are expected.

Modes 1,2 and 5,6 are degenerate.

Modes 1 and 2 are bending vibrations where as modes 3,4,5 and 6 are stretch vibrations.

Mode 4 is highly symmetric.

Mode 1 is known as the umbrella mode.

4 bands would be seen in an experimental spectrum of gaseous ammonia due to 4 distinct infrared values given.

The charge on the N-atom is -1.125 and the charge on the H-atom is +0.375. The expected charge on the N would be -1 and +1 on the hydrogens.

===N2 Molecule===

====Summary Information of N2====
Calculation Method = RB3LYP

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

Final Energy = -109.52412868 a.u.

RMS gradient = 0.00000060 a.u.

Point Group = D∞h

<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>

Frequency for N2 = 2457.33 and there are no negative frequencies or charges.

===H2 Molecule===

====Summary Information of H2====

Calculation Method = RB3LYP

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

Final Energy = -1.17853936 a.u.

RMS gradient = 0.00000017 a.u.

Point Group = D∞h

<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES
</pre>

Frequency for H2 = 4465.68 and there are no negative frequencies or charges.

====ΔE of Haber-Bosch Process====
E(NH3) = -56.55776873 a.u.

2*E(NH3) = -113.11553746 a.u.

E(N2) = -109.52412868 a.u.

E(H2) = -1.15928020 a.u.

3*E(H2) = -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.11356818 a.u.

This energy in kj/mol is -298.1732566

From this value, it can be see that he reaction is exothermic and so the ammonia product is more stable.

===F2 Molecule===

====Summary Information of F2====
Calculation Method = RB3LYP

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

Final Energy = -199.49825218 a.u.

RMS gradient = 0.000007365 a.u.

Point Group = D*H

<pre>
Item Value Threshold Converged?
Maximum Force 0.000128 0.000450 YES
RMS Force 0.000128 0.000300 YES
Maximum Displacement 0.000156 0.001800 YES
RMS Displacement 0.000221 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>F2 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH_F2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Screenshot2_ks4116.png]]

Only one vibrational mode as it's a linear molecule so 3N-5 rule is applied.

The charges on each F atom is 0 due to it being a diatomic molecule.

====F2 Molecular Orbitals====

[[File:KShah f2 orbital3.png|300px]]

This shows the combination of two 2s AO's which are bonding orbitals. The energy is not too deep but the MO is occupied this will result in strong bonding.

[[File:KShah_f2_orbital5.png|300px]]

This MO is formed by two degenerate p-orbitals, specifically the 2pz orbitals overlapping. It is not deep in energy, nor is it in the HOMO/LUMO region.

[[File:KShah_f2_orbital6.png|300px]]

This is 2 anti-bonding p orbitals and don't really interact with the bonding of the molecule

[[File:KShah f2 orbital9.png|300px]]

This is the overlap of 2 3p AO's forming a bonding MO. This shows the HOMO of F2 and is relatively low in energy.

[[File:KShah f2 orbital10.png|300px]]

This shows the LUMO of F2 and is also low in energy.

Rep:Mod:ks4116

2017-03-21T17:54:27Z

Ks4116: /* N2 Molecule */

==Introduction to Molecular Modelling 2==

===NH3 Molecule===

====Summary Information of NH3====
Molecule = NH3

Calculation Method = RB3LYP

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

Final Energy = -56.55776873 a.u.

RMS gradient = 0.00000485 a.u.

Point Group = C3V

Optimised N-H Bond Distance = 1.01798 Angstrom

Optimised H-N-H Bond Angle = 105.741 Degrees

<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>

====Image of NH3====
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:KSHAH_NH3_OPTF_POP.LOG]]

[[File:Screenshot_ks4116.png]]

====Vibrational Modes and Charges Information====
From the 3N-6 rule, 6 modes are expected.

Modes 1,2 and 5,6 are degenerate.

Modes 1 and 2 are bending vibrations where as modes 3,4,5 and 6 are stretch vibrations.

Mode 4 is highly symmetric.

Mode 1 is known as the umbrella mode.

4 bands would be seen in an experimental spectrum of gaseous ammonia due to 4 distinct infrared values given.

The charge on the N-atom is -1.125 and the charge on the H-atom is +0.375. The expected charge on the N would be -1 and +1 on the hydrogens.

===N2 Molecule===

====Summary Information of N2====
Calculation Method = RB3LYP

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

Final Energy = -109.52412868 a.u.

RMS gradient = 0.00000060 a.u.

Point Group = D∞h

<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>

Frequency for N2 = 2457.33 and there are no negative frequencies or charges.

===H2 Molecule===

====Summary Information of H2====

Calculation Method = RB3LYP

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

Final Energy = -1.17853936 a.u.

RMS gradient = 0.00000017 a.u.

Point Group = D∞h

<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES
</pre>

Frequency for H2 = 4465.68 and there are no negative frequencies or charges.

====ΔE of Haber-Bosch Process====
E(NH3) = -56.55776873 a.u.

2*E(NH3) = -113.11553746 a.u.

E(N2) = -109.52412868 a.u.

E(H2) = -1.15928020 a.u.

3*E(H2) = -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.11356818 a.u.

This energy in kj/mol is -298.1732566

From this value, it can be see that he reaction is exothermic and so the ammonia product is more stable.

===F2 Molecule===

====Summary Information of F2====
Calculation Method = RB3LYP

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

Final Energy = -199.49825218 a.u.

RMS gradient = 0.000007365 a.u.

Point Group = D*H

<pre>
Item Value Threshold Converged?
Maximum Force 0.000128 0.000450 YES
RMS Force 0.000128 0.000300 YES
Maximum Displacement 0.000156 0.001800 YES
RMS Displacement 0.000221 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>F2 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH_F2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Screenshot2_ks4116.png]]

Only one vibrational mode as it's a linear molecule so 3N-5 rule is applied.

The charges on each F atom is 0 due to it being a diatomic molecule.

====F2 Molecular Orbitals====

[[File:KShah f2 orbital3.png|300px]]

This shows the combination of two 2s AO's which are bonding orbitals. The energy is not too deep but the MO is occupied this will result in strong bonding.

[[File:KShah_f2_orbital5.png|300px]]

This MO is formed by two degenerate p-orbitals, specifically the 2pz orbitals overlapping. It is not deep in energy, nor is it in the HOMO/LUMO region.

[[File:KShah_f2_orbital6.png|300px]]

[[File:KShah f2 orbital9.png|300px]]

This is the overlap of 2 3p AO's forming a bonding MO. This shows the HOMO of F2 and is relatively low in energy.

[[File:KShah f2 orbital10.png|300px]]

This shows the LUMO of F2 and is also low in energy.

Rep:Mod:ks4116

2017-03-21T17:47:28Z

Ks4116:

==Introduction to Molecular Modelling 2==

===NH3 Molecule===

====Summary Information of NH3====
Molecule = NH3

Calculation Method = RB3LYP

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

Final Energy = -56.55776873 a.u.

RMS gradient = 0.00000485 a.u.

Point Group = C3V

Optimised N-H Bond Distance = 1.01798 Angstrom

Optimised H-N-H Bond Angle = 105.741 Degrees

<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>

====Image of NH3====
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:KSHAH_NH3_OPTF_POP.LOG]]

[[File:Screenshot_ks4116.png]]

====Vibrational Modes and Charges Information====
From the 3N-6 rule, 6 modes are expected.

Modes 1,2 and 5,6 are degenerate.

Modes 1 and 2 are bending vibrations where as modes 3,4,5 and 6 are stretch vibrations.

Mode 4 is highly symmetric.

Mode 1 is known as the umbrella mode.

4 bands would be seen in an experimental spectrum of gaseous ammonia due to 4 distinct infrared values given.

The charge on the N-atom is -1.125 and the charge on the H-atom is +0.375. The expected charge on the N would be -1 and +1 on the hydrogens.

===N2 Molecule===

====Summary Information of N2====
Calculation Method = RB3LYP

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

Final Energy = -109.52412868 a.u.

RMS gradient = 0.00000060 a.u.

Point Group = D*H

<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>

Frequency for N2 = 2457.33 and there are no negative frequencies or charges.

====ΔE of Haber-Bosch Process====
E(NH3) = -56.55776873 a.u.

2*E(NH3) = -113.11553746 a.u.

E(N2) = -109.52412868 a.u.

E(H2) = -1.15928020 a.u.

3*E(H2) = -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.11356818 a.u.

This energy in kj/mol is -298.1732566

From this value, it can be see that he reaction is exothermic and so the ammonia product is more stable.

===F2 Molecule===

====Summary Information of F2====
Calculation Method = RB3LYP

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

Final Energy = -199.49825218 a.u.

RMS gradient = 0.000007365 a.u.

Point Group = D*H

<pre>
Item Value Threshold Converged?
Maximum Force 0.000128 0.000450 YES
RMS Force 0.000128 0.000300 YES
Maximum Displacement 0.000156 0.001800 YES
RMS Displacement 0.000221 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>F2 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH_F2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Screenshot2_ks4116.png]]

Only one vibrational mode as it's a linear molecule so 3N-5 rule is applied.

The charges on each F atom is 0 due to it being a diatomic molecule.

====F2 Molecular Orbitals====

[[File:KShah f2 orbital3.png|300px]]

This shows the combination of two 2s AO's which are bonding orbitals. The energy is not too deep but the MO is occupied this will result in strong bonding.

[[File:KShah_f2_orbital5.png|300px]]

This MO is formed by two degenerate p-orbitals, specifically the 2pz orbitals overlapping. It is not deep in energy, nor is it in the HOMO/LUMO region.

[[File:KShah_f2_orbital6.png|300px]]

[[File:KShah f2 orbital9.png|300px]]

This is the overlap of 2 3p AO's forming a bonding MO. This shows the HOMO of F2 and is relatively low in energy.

[[File:KShah f2 orbital10.png|300px]]

This shows the LUMO of F2 and is also low in energy.

Rep:Mod:ks4116

2017-03-21T17:38:50Z

Ks4116: /* F2 Molecule */

==Introduction to Molecular Modelling 2==

===NH3 Molecule===

====Summary Information of NH3====
Molecule = NH3

Calculation Method = RB3LYP

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

Final Energy = -56.55776873 a.u.

RMS gradient = 0.00000485 a.u.

Point Group = C3V

Optimised N-H Bond Distance = 1.01798 Angstrom

Optimised H-N-H Bond Angle = 105.741 Degrees

<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>

====Image of NH3====
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:KSHAH_NH3_OPTF_POP.LOG]]

[[File:Screenshot_ks4116.png]]

====Vibrational Modes and Charges Information====
From the 3N-6 rule, 6 modes are expected.

Modes 1,2 and 5,6 are degenerate.

Modes 1 and 2 are bending vibrations where as modes 3,4,5 and 6 are stretch vibrations.

Mode 4 is highly symmetric.

Mode 1 is known as the umbrella mode.

4 bands would be seen in an experimental spectrum of gaseous ammonia due to 4 distinct infrared values given.

The charge on the N-atom is -1.125 and the charge on the H-atom is +0.375. The expected charge on the N would be -1 and +1 on the hydrogens.

===N2 Molecule===

====Summary Information of N2====
Calculation Method = RB3LYP

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

Final Energy = -109.52412868 a.u.

RMS gradient = 0.00000060 a.u.

Point Group = D*H

<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>

Frequency for N2 = 2457.33 and there are no negative frequencies or charges.

====ΔE of Haber-Bosch Process====
E(NH3) = -56.55776873 a.u.

2*E(NH3) = -113.11553746 a.u.

E(N2) = -109.52412868 a.u.

E(H2) = -1.15928020 a.u.

3*E(H2) = -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.11356818 a.u.

This energy in kj/mol is -298.1732566

From this value, it can be see that he reaction is exothermic and so the ammonia product is more stable.

===F2 Molecule===

====Summary Information of F2====
Calculation Method = RB3LYP

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

Final Energy = -199.49825218 a.u.

RMS gradient = 0.000007365 a.u.

Point Group = D*H

<pre>
Item Value Threshold Converged?
Maximum Force 0.000128 0.000450 YES
RMS Force 0.000128 0.000300 YES
Maximum Displacement 0.000156 0.001800 YES
RMS Displacement 0.000221 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>F2 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH_F2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Screenshot2_ks4116.png]]

Only one vibrational mode as it's a linear molecule so 3N-5 rule is applied.

The charges on each F atom is 0 due to it being a diatomic molecule.

====F2 Molecular Orbitals====

[[File:KShah f2 orbital3.png|300px]]

This shows the combination of two 2s AO's which are bonding orbitals. The energy is not too deep but the MO is occupied this will result in strong bonding.

[[File:KShah_f2_orbital5.png|300px]]

This MO is formed by two degenerate p-orbitals, specifically the 2pz orbitals overlapping. It is not deep in energy, nor is it in the HOMO/LUMO region.

[[File:KShah_f2_orbital6.png|300px]]

[[File:KShah f2 orbital9.png|300px]]

This shows the HOMO of F2 and is relatively low in energy.

[[File:KShah f2 orbital10.png|300px]]

This shows the LUMO of F2 and is also low in energy.

File:KShah f2 orbital10.png

2017-03-21T17:19:33Z

Ks4116:

File:KShah f2 orbital9.png

2017-03-21T17:19:09Z

Ks4116:

File:KShah f2 orbital3.png

2017-03-21T17:14:49Z

Ks4116:

File:KShah f2 orbital6.png

2017-03-21T16:57:37Z

Ks4116:

File:KShah f2 orbital5.png

2017-03-21T16:42:41Z

Ks4116:

Rep:Mod:ks4116

2017-03-21T16:37:49Z

Ks4116: /* F2 Molecule */

File:KSHAH F2 OPTF POP.LOG

2017-03-21T16:36:09Z

Ks4116:

Rep:Mod:ks4116

2017-03-21T16:35:49Z

Ks4116: /* F2 Molecule */

Rep:Mod:ks4116

2017-03-21T16:27:03Z

Ks4116: /* F2 Molecule */

File:Screenshot2 ks4116.png

2017-03-21T16:25:11Z

Ks4116:

Rep:Mod:ks4116

2017-03-21T16:24:47Z

Ks4116: /* N2 Molecule */

Rep:Mod:ks4116

2017-03-21T16:17:50Z

Ks4116: /* N2 Molecule */

Rep:Mod:ks4116

2017-03-21T16:16:57Z

Ks4116: /* NH3 Molecule */

Rep:Mod:ks4116

2017-03-21T15:58:48Z

Ks4116: /* N2 Molecule */

==Introduction to Molecular Modelling 2==

==NH3 Molecule==

===Summary Information of NH3===
Molecule = NH3

Calculation Method = RB3LYP

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

Final Energy = -56.55776873 a.u.

RMS gradient = 0.00000485 a.u.

Point Group = C3V

Optimised N-H Bond Distance = 1.01798 Angstrom

Optimised H-N-H Bond Angle = 105.741 Degrees

<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>

===Image of NH3===
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:KSHAH_NH3_OPTF_POP.LOG]]

[[File:Screenshot_ks4116.png]]

===Vibrational Modes and Charges Information===
From the 3N-6 rule, 6 modes are expected.

Modes 1,2 and 5,6 are degenerate.

Modes 1 and 2 are bending vibrations where as modes 3,4,5 and 6 are stretch vibrations.

Mode 4 is highly symmetric.

Mode 1 is known as the umbrella mode.

4 bands would be seen in an experimental spectrum of gaseous ammonia due to 4 distinct infrared values given.

The charge on the N-atom is -1.125 and the charge on the H-atom is +0.375. The expected charge on the N would be -1 and +1 on the hydrogens.

==N2 Molecule==

===Summary Information of N2===
Calculation Method = RB3LYP

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

Final Energy = -109.52412868 a.u.

RMS gradient = 0.00000060 a.u.

Point Group = D*H

<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>

Frequency for N2 = 2457.33 and there are no negative frequencies or charges.

===ΔE of Haber-Bosch Process===
E(NH3) = -56.55776873 a.u.

2*E(NH3) = -113.11553746 a.u.

E(N2) = -109.52412868 a.u.

E(H2) = -1.15928020 a.u.

3*E(H2) = -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.11356818 a.u.

This energy in kj/mol is -298.1732566

From this value, it can be see that he reaction is exothermic and so the ammonia product is more stable.

Rep:Mod:ks4116

2017-03-21T15:57:25Z

Ks4116: /* Introduction to Molecular Modelling 2 */

==Introduction to Molecular Modelling 2==

==NH3 Molecule==

===Summary Information of NH3===
Molecule = NH3

Calculation Method = RB3LYP

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

Final Energy = -56.55776873 a.u.

RMS gradient = 0.00000485 a.u.

Point Group = C3V

Optimised N-H Bond Distance = 1.01798 Angstrom

Optimised H-N-H Bond Angle = 105.741 Degrees

<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>

===Image of NH3===
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:KSHAH_NH3_OPTF_POP.LOG]]

[[File:Screenshot_ks4116.png]]

===Vibrational Modes and Charges Information===
From the 3N-6 rule, 6 modes are expected.

Modes 1,2 and 5,6 are degenerate.

Modes 1 and 2 are bending vibrations where as modes 3,4,5 and 6 are stretch vibrations.

Mode 4 is highly symmetric.

Mode 1 is known as the umbrella mode.

4 bands would be seen in an experimental spectrum of gaseous ammonia due to 4 distinct infrared values given.

The charge on the N-atom is -1.125 and the charge on the H-atom is +0.375. The expected charge on the N would be -1 and +1 on the hydrogens.

==N2 Molecule==

===Summary Information of N2===
Calculation Method = RB3LYP

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

Final Energy = -109.52412868 a.u.

RMS gradient = 0.00000060 a.u.

Point Group = D*H

<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>

Frequency for N2 = 2457.33 and there are no negative frequencies or charges.

E(NH3) = -56.55776873 a.u.

2*E(NH3) = -113.11553746 a.u.

E(N2) = -109.52412868 a.u.

E(H2) = -1.15928020 a.u.

3*E(H2) = -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.11356818 a.u.

This energy in kj/mol is -298.1732566

From this value, it can be see that he reaction is exothermic and so the ammonia product is more stable.

Rep:Mod:ks4116

2017-03-21T15:56:59Z

Ks4116: /* N2 Molecule */

==Introduction to Molecular Modelling 2==
==NH3 Molecule==

===Summary Information of NH3===
Molecule = NH3

Calculation Method = RB3LYP

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

Final Energy = -56.55776873 a.u.

RMS gradient = 0.00000485 a.u.

Point Group = C3V

Optimised N-H Bond Distance = 1.01798 Angstrom

Optimised H-N-H Bond Angle = 105.741 Degrees

<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>

===Image of NH3===
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:KSHAH_NH3_OPTF_POP.LOG]]

[[File:Screenshot_ks4116.png]]

===Vibrational Modes and Charges Information===
From the 3N-6 rule, 6 modes are expected.

Modes 1,2 and 5,6 are degenerate.

Modes 1 and 2 are bending vibrations where as modes 3,4,5 and 6 are stretch vibrations.

Mode 4 is highly symmetric.

Mode 1 is known as the umbrella mode.

4 bands would be seen in an experimental spectrum of gaseous ammonia due to 4 distinct infrared values given.

The charge on the N-atom is -1.125 and the charge on the H-atom is +0.375. The expected charge on the N would be -1 and +1 on the hydrogens.

==N2 Molecule==

===Summary Information of N2===
Calculation Method = RB3LYP

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

Final Energy = -109.52412868 a.u.

RMS gradient = 0.00000060 a.u.

Point Group = D*H

<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>

Frequency for N2 = 2457.33 and there are no negative frequencies or charges.

E(NH3) = -56.55776873 a.u.

2*E(NH3) = -113.11553746 a.u.

E(N2) = -109.52412868 a.u.

E(H2) = -1.15928020 a.u.

3*E(H2) = -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.11356818 a.u.

This energy in kj/mol is -298.1732566

From this value, it can be see that he reaction is exothermic and so the ammonia product is more stable.

Rep:Mod:ks4116

2017-03-21T15:55:56Z

Ks4116: /* NH3 Molecule */

==Introduction to Molecular Modelling 2==
==NH3 Molecule==

===Summary Information of NH3===
Molecule = NH3

Calculation Method = RB3LYP

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

Final Energy = -56.55776873 a.u.

RMS gradient = 0.00000485 a.u.

Point Group = C3V

Optimised N-H Bond Distance = 1.01798 Angstrom

Optimised H-N-H Bond Angle = 105.741 Degrees

<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>

===Image of NH3===
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:KSHAH_NH3_OPTF_POP.LOG]]

[[File:Screenshot_ks4116.png]]

===Vibrational Modes and Charges Information===
From the 3N-6 rule, 6 modes are expected.

Modes 1,2 and 5,6 are degenerate.

Modes 1 and 2 are bending vibrations where as modes 3,4,5 and 6 are stretch vibrations.

Mode 4 is highly symmetric.

Mode 1 is known as the umbrella mode.

4 bands would be seen in an experimental spectrum of gaseous ammonia due to 4 distinct infrared values given.

The charge on the N-atom is -1.125 and the charge on the H-atom is +0.375. The expected charge on the N would be -1 and +1 on the hydrogens.

==N2 Molecule==

Calculation Method = RB3LYP

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

Final Energy = -109.52412868 a.u.

RMS gradient = 0.00000060 a.u.

Point Group = D*H

<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>

Frequency for N2 = 2457.33 and there are no negative frequencies or charges.

E(NH3) = -56.55776873 a.u.

2*E(NH3) = -113.11553746 a.u.

E(N2) = -109.52412868 a.u.

E(H2) = -1.15928020 a.u.

3*E(H2) = -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.11356818 a.u.

This energy in kj/mol is -298.1732566

From this value, it can be see that he reaction is exothermic and so the ammonia product is more stable.

Rep:Mod:ks4116

2017-03-21T15:46:45Z

Ks4116:

==Introduction to Molecular Modelling 2==
==NH3 Molecule==
Molecule = NH3

Calculation Method = RB3LYP

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

Final Energy = -56.55776873 a.u.

RMS gradient = 0.00000485 a.u.

Point Group = C3V

Optimised N-H Bond Distance = 1.01798 Angstrom

Optimised H-N-H Bond Angle = 105.741 Degrees

<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>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:KSHAH_NH3_OPTF_POP.LOG]]

[[File:Screenshot_ks4116.png]]

From the 3N-6 rule, 6 modes are expected.

Modes 1,2 and 5,6 are degenerate.

Modes 1 and 2 are bending vibrations where as modes 3,4,5 and 6 are stretch vibrations.

Mode 4 is highly symmetric.

Mode 1 is known as the umbrella mode.

4 bands would be seen in an experimental spectrum of gaseous ammonia due to 4 distinct infrared values given.

The charge on the N-atom is -1.125 and the charge on the H-atom is +0.375. The expected charge on the N would be -1 and +1 on the hydrogens.

==N2 Molecule==

Calculation Method = RB3LYP

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

Final Energy = -109.52412868 a.u.

RMS gradient = 0.00000060 a.u.

Point Group = D*H

<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>

Frequency for N2 = 2457.33 and there are no negative frequencies or charges.

E(NH3) = -56.55776873 a.u.

2*E(NH3) = -113.11553746 a.u.

E(N2) = -109.52412868 a.u.

E(H2) = -1.15928020 a.u.

3*E(H2) = -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.11356818 a.u.

This energy in kj/mol is -298.1732566

From this value, it can be see that he reaction is exothermic and so the ammonia product is more stable.

File:KSHAH NH3 OPTF POP.LOG

2017-03-21T15:45:32Z

Ks4116: Ks4116 uploaded a new version of File:KSHAH NH3 OPTF POP.LOG

Rep:Mod:ks4116

2017-03-21T15:45:20Z

Ks4116:

==Introduction to Molecular Modelling 2==
==NH3 Molecule==
Molecule = NH3

Calculation Method = RB3LYP

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

Final Energy = -56.55776873 a.u.

RMS gradient = 0.00000485 a.u.

Point Group = C3V

Optimised N-H Bond Distance = 1.01798 Angstrom

Optimised H-N-H Bond Angle = 105.741 Degrees

<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>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>KSHAH NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Screenshot_ks4116.png]]

From the 3N-6 rule, 6 modes are expected.

Modes 1,2 and 5,6 are degenerate.

Modes 1 and 2 are bending vibrations where as modes 3,4,5 and 6 are stretch vibrations.

Mode 4 is highly symmetric.

Mode 1 is known as the umbrella mode.

4 bands would be seen in an experimental spectrum of gaseous ammonia due to 4 distinct infrared values given.

The charge on the N-atom is -1.125 and the charge on the H-atom is +0.375. The expected charge on the N would be -1 and +1 on the hydrogens.

==N2 Molecule==

Calculation Method = RB3LYP

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

Final Energy = -109.52412868 a.u.

RMS gradient = 0.00000060 a.u.

Point Group = D*H

<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>

Frequency for N2 = 2457.33 and there are no negative frequencies or charges.

E(NH3) = -56.55776873 a.u.

2*E(NH3) = -113.11553746 a.u.

E(N2) = -109.52412868 a.u.

E(H2) = -1.15928020 a.u.

3*E(H2) = -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.11356818 a.u.

This energy in kj/mol is -298.1732566

From this value, it can be see that he reaction is exothermic and so the ammonia product is more stable.

File:KSHAH NH3 OPTF POP.LOG

2017-03-21T15:42:33Z

Ks4116: Ks4116 uploaded a new version of File:KSHAH NH3 OPTF POP.LOG

Rep:Mod:ks4116

2017-03-21T15:23:36Z

Ks4116:

==Introduction to Molecular Modelling 2==
==NH3 Molecule==
Molecule = NH3

Calculation Method = RB3LYP

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

Final Energy = -56.55776873 a.u.

RMS gradient = 0.00000485 a.u.

Point Group = C3V

Optimised N-H Bond Distance = 1.01798 Angstrom

Optimised H-N-H Bond Angle = 105.741 Degrees

<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>
[[File:KSHAH_NH3_OPTF_POP.LOG]]

[[File:Screenshot_ks4116.png]]

From the 3N-6 rule, 6 modes are expected.

Modes 1,2 and 5,6 are degenerate.

Modes 1 and 2 are bending vibrations where as modes 3,4,5 and 6 are stretch vibrations.

Mode 4 is highly symmetric.

Mode 1 is known as the umbrella mode.

4 bands would be seen in an experimental spectrum of gaseous ammonia due to 4 distinct infrared values given.

The charge on the N-atom is -1.125 and the charge on the H-atom is +0.375. The expected charge on the N would be -1 and +1 on the hydrogens.

==N2 Molecule==

Calculation Method = RB3LYP

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

Final Energy = -109.52412868 a.u.

RMS gradient = 0.00000060 a.u.

Point Group = D*H

<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>

Frequency for N2 = 2457.33 and there are no negative frequencies or charges.

E(NH3) = -56.55776873 a.u.

2*E(NH3) = -113.11553746 a.u.

E(N2) = -109.52412868 a.u.

E(H2) = -1.15928020 a.u.

3*E(H2) = -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.11356818 a.u.

This energy in kj/mol is -298.1732566

From this value, it can be see that he reaction is exothermic and so the ammonia product is more stable.

Rep:Mod:ks4116

2017-03-21T14:59:25Z

Ks4116:

==Introduction to Molecular Modelling 2==
==NH3 Molecule==
Molecule = NH3

Calculation Method = RB3LYP

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

Final Energy = -56.55776873 a.u.

RMS gradient = 0.00000485 a.u.

Point Group = C3V

Optimised N-H Bond Distance = 1.01798 Angstrom

Optimised H-N-H Bond Angle = 105.741 Degrees

<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>
[[File:KSHAH_NH3_OPTF_POP.LOG]]

[[File:Screenshot_ks4116.png]]

From the 3N-6 rule, 6 modes are expected.

Modes 1,2 and 5,6 are degenerate.

Modes 1 and 2 are bending vibrations where as modes 3,4,5 and 6 are stretch vibrations.

Mode 4 is highly symmetric.

Mode 1 is known as the umbrella mode.

4 bands would be seen in an experimental spectrum of gaseous ammonia due to 4 distinct infrared values given.

The charge on the N-atom is -1.125 and the charge on the H-atom is +0.375. The expected charge on the N would be -1 and +1 on the hydrogens.

==N2 Molecule==

Calculation Method = RB3LYP

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

Final Energy = -109.52412868 a.u.

RMS gradient = 0.00000060 a.u.

Point Group = D*H

<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>

Frequency for N2 = 2457.33 and there are no negative frequencies or charges.

Rep:Mod:ks4116

2017-03-21T14:53:42Z

Ks4116:

==Introduction to Molecular Modelling 2==
==NH3 Molecule==
Molecule = NH3

Calculation Method = RB3LYP

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

Final Energy = -56.55776873 a.u.

RMS gradient = 0.00000485 a.u.

Point Group = C3V

Optimised N-H Bond Distance = 1.01798 Angstrom

Optimised H-N-H Bond Angle = 105.741 Degrees

<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>
[[File:KSHAH_NH3_OPTF_POP.LOG]]

[[File:Screenshot_ks4116.png]]

From the 3N-6 rule, 6 modes are expected.

Modes 1,2 and 5,6 are degenerate.

Modes 1 and 2 are bending vibrations where as modes 3,4,5 and 6 are stretch vibrations.

Mode 4 is highly symmetric.

Mode 1 is known as the umbrella mode.

4 bands would be seen in an experimental spectrum of gaseous ammonia due to 4 distinct infrared values given.

The charge on the N-atom is -1.125 and the charge on the H-atom is +0.375. The expected charge on the N would be -1 and +1 on the hydrogens.

==N2 Molecule==

Calculation Method = RB3LYP

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

Final Energy = -109.52412868 a.u.

RMS gradient = 0.00000060 a.u.

Point Group = D*H

<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>

File:Screenshot ks4116.png

2017-03-21T14:20:38Z

Ks4116:

Rep:Mod:ks4116

2017-03-21T13:58:31Z

Ks4116: /* NH3 Molecule */

File:KSHAH NH3 OPTF POP.LOG

2017-03-21T13:55:08Z

Ks4116: Ks4116 uploaded a new version of File:KSHAH NH3 OPTF POP.LOG

File:KSHAH NH3 OPTF POP.LOG

2017-03-21T13:52:50Z

Ks4116: Ks4116 uploaded a new version of File:KSHAH NH3 OPTF POP.LOG

File:KSHAH NH3 OPTF POP.LOG

2017-03-20T22:34:10Z

Ks4116: Ks4116 uploaded a new version of File:KSHAH NH3 OPTF POP.LOG

Rep:Mod:ks4116

2017-03-20T22:27:15Z

Ks4116: /* Introduction to Molecular Modelling 2 */

Rep:Mod:ks4116

2017-03-17T19:32:58Z

Ks4116:

File:KSHAH NH3 OPTF POP.LOG

2017-03-17T19:24:43Z

Ks4116:

File:KShah nh3 optf pop.gjf

2017-03-17T19:22:17Z

Ks4116:

Rep:Mod:ks4116

2017-03-17T18:09:35Z

Ks4116:

Rep:Mod:ks4116

2017-03-17T18:09:00Z

Ks4116:

Rep:Mod:ks4116

2017-03-17T17:13:59Z

Ks4116:

Rep:Mod:ks4116

2017-03-17T16:59:59Z

Ks4116:

Rep:Mod:ks4116

2017-03-17T15:02:09Z

Ks4116:

Rep:Mod:ks4116

2017-03-17T14:48:36Z

Ks4116: /* =NH3 Molecule */

==Introduction to Molecular Modelling 2==
==NH3 Molecule==
{| class="wikitable" border="1"
|+ caption
! Properties !! Value
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| Final Energy || -56.55776873 a.u
|-
| RMS Gradient || 0.00000485 a.u.
|-
| Point Group || C3V
|}

Molecule = NH3
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Final Energy = -56.55776873 a.u.
RMS gradient = 0.00000485 a.u.
Point Group = C3V

Rep:Mod:ks4116

2017-03-16T13:59:08Z

Ks4116:

==Introduction to Molecular Modelling 2==
===NH3 Molecule==
{| class="wikitable" border="1"
|+ caption
! Properties !! Value
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| Final Energy || -56.55776873 a.u
|-
| RMS Gradient || 0.00000485 a.u.
|-
| Point Group || C3V
|}

Molecule = NH3
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Final Energy = -56.55776873 a.u.
RMS gradient = 0.00000485 a.u.
Point Group = C3V

Rep:Mod:ks4116

2017-03-06T12:02:18Z

Ks4116:

==Introduction to Molecular Modelling 2==
===NH3 Molecule==
Molecule = NH3
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Final Energy = -56.55776873 a.u.
RMS gradient = 0.00000485 a.u.
Point Group = C3V

Rep:Mod:ks4116

2017-03-06T11:36:09Z

Ks4116: Created page with "ddgf"

ddgf