ChemWiki - User contributions [en]

Rep:Mod:vino comp

2018-02-23T12:08:50Z

Va516: /* Oribtals */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Frequency Analysis===

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Frequency Analysis====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

===Optimisation===

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

'''The optimised F-Cl-F bond angle is 120°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

===Charge Distribution===

[[File:Vino_ClF3_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Chlorine atom w has a positive charge and the Fluorine atoms have a negative charge. Fluorine is highly electronegative, thus it attracts the bonding electrons closer to itself; hence, the negative charge. Conversely, the Chlorine atom has a positive charge.

===Oribtals===

[[File:Vino_ClF3_Orbital2.jpg|250px]]

The image above shows the 5th Molecular Orbital. Of all the MO's shown here, this is the deepest in energy. The image shows 1s orbital in the Chlorine atom.

[[File:Vino_ClF3_Orbital1.jpg|250px]]

The image above shows the 7th Molecular Orbital. It is one of 3 degenerate MO's with an energy of -7.45 a.u. Again,this MO, a mixture of bonding and anti-bonding orbitals, is relatively deep in energy. This shows a sigma bond.

[[File:Vino_ClF3_Orbital3.jpg|250ppx]]

The image above shows the 10th Molecular Orbital.

[[File:Vino_ClF3_Orbital4.jpg|250ppx]]

The image above shows the 11th Molecular Orbital. Both the images above show MO's which are degenerate of one another. They both gave the same energies of -1.18 a.u. The 10th MO shows the interaction between 2s and 2s in Fluorine and Chlorine respectively as well as the interactions between 2s orbitals in two neighboring Florine atoms. The 11th MO shows the interaction between the orbitals in Chlorine and Fluorine. Again, this interaction produces bonding and anti-bonding molecular orbitals. The 2s orbital of 2 Florine atoms interact with the 2s orbital in the Chlorine atom.

[[File:Vino_ClF3_Orbital5.jpg|250ppx]]

The image above shows the 15th Molecular Orbital. This has an energy of -0.516 a.u. so it is still relatively deep in energy. It shows the interactions between the two 2p in each of the atoms. The bonding molecular orbital is filled, so the bonding is strong.

Rep:Mod:vino comp

2018-02-23T11:51:01Z

Va516: /* Oribtals */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Frequency Analysis===

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Frequency Analysis====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

===Optimisation===

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

'''The optimised F-Cl-F bond angle is 120°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

===Charge Distribution===

[[File:Vino_ClF3_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Chlorine atom w has a positive charge and the Fluorine atoms have a negative charge. Fluorine is highly electronegative, thus it attracts the bonding electrons closer to itself; hence, the negative charge. Conversely, the Chlorine atom has a positive charge.

===Oribtals===

[[File:Vino_ClF3_Orbital2.jpg|250px]]

The image above shows the 5th Molecular Orbital. Of all the MO's shown here, this is the deepest in energy. The image shows 1s orbital in the Chlorine atom.

[[File:Vino_ClF3_Orbital1.jpg|250px]]

The image above shows the 7th Molecular Orbital. It is one of 3 degenerate MO's with an energy of -7.45 a.u. Again,this MO, a mixture of bonding and anti-bonding orbitals, is relatively deep in energy. This shows a sigma bond.

[[File:Vino_ClF3_Orbital3.jpg|250ppx]]

The image above shows the 10th Molecular Orbital.

[[File:Vino_ClF3_Orbital4.jpg|250ppx]]

The image above shows the 11th Molecular Orbital. Both the images above show MO's which are degenerate of one another. They both gave the same energies of -1.18 a.u. The 10th MO shows the interaction between 2s and 2p in Fluorine and Chlorine respectively. The 11th MO shows the interaction between the two 2p orbitals in Chlorine and Fluorine. Again, this interaction produces bonding and anti-bonding molecular orbitals.

[[File:Vino_ClF3_Orbital5.jpg|250ppx]]

The image above shows the 15th Molecular Orbital. This has an energy of -0.516 a.u. so it is still relatively deep in energy.

Rep:Mod:vino comp

2018-02-23T11:49:03Z

Va516: /* Oribtals */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Frequency Analysis===

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Frequency Analysis====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

===Optimisation===

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

'''The optimised F-Cl-F bond angle is 120°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

===Charge Distribution===

[[File:Vino_ClF3_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Chlorine atom w has a positive charge and the Fluorine atoms have a negative charge. Fluorine is highly electronegative, thus it attracts the bonding electrons closer to itself; hence, the negative charge. Conversely, the Chlorine atom has a positive charge.

===Oribtals===

[[File:Vino_ClF3_Orbital2.jpg|250px]]

The image above shows the 5th Molecular Oribtal. Of all the MO's shown here, this is the deepest in energy. The image shows 1s orbital in the Chlorine atom.

[[File:Vino_ClF3_Orbital1.jpg|250px]]

The image above shows the 7th Molecular Oribtal. It is one of 3 degenerate MO's with an energy of -7.45 a.u. Again,this MO, a mixture of bonding and anti-bonding orbitals, is relatively deep in energy. This shows a sigma bond.

[[File:Vino_ClF3_Orbital3.jpg|250ppx]]

The image above shows the 10th Molecular Oribtal.

[[File:Vino_ClF3_Orbital4.jpg|250ppx]]

The image above shows the 11th Molecular Oribtal. Both the images above show MO's which are degenerate of one another. They both gave the same energies of -1.18 a.u. The 10th MO shows the interaction between 2s and 2p in Fluorine and Chlorine respectively. The 11th MO shows the interaction between the two 2p oribitals in Chlorine and Fluorine. Again, this interaction produces bonding and anti-bonding molecular orbitals.

[[File:Vino_ClF3_Orbital5.jpg|250ppx]]

The image above shows the 15th Molecular Oribtal.

Rep:Mod:vino comp

2018-02-23T11:32:24Z

Va516: /* Oribtals */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Frequency Analysis===

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Frequency Analysis====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

===Optimisation===

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

'''The optimised F-Cl-F bond angle is 120°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

===Charge Distribution===

[[File:Vino_ClF3_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Chlorine atom w has a positive charge and the Fluorine atoms have a negative charge. Fluorine is highly electronegative, thus it attracts the bonding electrons closer to itself; hence, the negative charge. Conversely, the Chlorine atom has a positive charge.

===Oribtals===

[[File:Vino_ClF3_Orbital2.jpg|250px]]

The image above shows the 5th Molecular Oribtal.

[[File:Vino_ClF3_Orbital1.jpg|250px]]

The image above shows the 7th Molecular Oribtal.

[[File:Vino_ClF3_Orbital3.jpg|250ppx]]

The image above shows the 10th Molecular Oribtal.

[[File:Vino_ClF3_Orbital4.jpg|250ppx]]

The image above shows the 10th Molecular Oribtal.

[[File:Vino_ClF3_Orbital5.jpg|250ppx]]

The image above shows the 15th Molecular Oribtal.

File:Vino ClF3 Orbital5.jpg

2018-02-23T11:31:31Z

Va516:

File:Vino ClF3 Orbital4.jpg

2018-02-23T11:31:24Z

Va516:

Rep:Mod:vino comp

2018-02-23T11:28:30Z

Va516: /* Oribtals */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Frequency Analysis===

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Frequency Analysis====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

===Optimisation===

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

'''The optimised F-Cl-F bond angle is 120°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

===Charge Distribution===

[[File:Vino_ClF3_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Chlorine atom w has a positive charge and the Fluorine atoms have a negative charge. Fluorine is highly electronegative, thus it attracts the bonding electrons closer to itself; hence, the negative charge. Conversely, the Chlorine atom has a positive charge.

===Oribtals===

[[File:Vino_ClF3_Orbital2.jpg|250px]]

The image above shows the 5th Molecular Oribtal.

[[File:Vino_ClF3_Orbital1.jpg|250px]]

The image above shows the 7th Molecular Oribtal.

[[File:Vino_ClF3_Orbital3.jpg|250ppx]]

The image above shows the 10th Molecular Oribtal.

Rep:Mod:vino comp

2018-02-23T11:26:22Z

Va516: /* Oribtals */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Frequency Analysis===

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Frequency Analysis====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

===Optimisation===

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

'''The optimised F-Cl-F bond angle is 120°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

===Charge Distribution===

[[File:Vino_ClF3_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Chlorine atom w has a positive charge and the Fluorine atoms have a negative charge. Fluorine is highly electronegative, thus it attracts the bonding electrons closer to itself; hence, the negative charge. Conversely, the Chlorine atom has a positive charge.

===Oribtals===

[[File:Vino_ClF3_Orbital2.jpg|250px]]

The image above shows the 5th Molecular Oribtal.

[[File:Vino_ClF3_Orbital1.jpg|250px]]

[[File:Vino_ClF3_Orbital3.jpg|250ppx]]

File:Vino ClF3 Orbital3.jpg

2018-02-23T11:25:39Z

Va516:

Rep:Mod:vino comp

2018-02-23T11:18:16Z

Va516: /* Oribtals */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Frequency Analysis===

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Frequency Analysis====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

===Optimisation===

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

'''The optimised F-Cl-F bond angle is 120°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

===Charge Distribution===

[[File:Vino_ClF3_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Chlorine atom w has a positive charge and the Fluorine atoms have a negative charge. Fluorine is highly electronegative, thus it attracts the bonding electrons closer to itself; hence, the negative charge. Conversely, the Chlorine atom has a positive charge.

===Oribtals===

[[File:Vino_ClF3_Orbital2.jpg|400px]]

The image above shows the 5th Molecular Oribtal.

[[File:Vino_ClF3_Orbital1.jpg|400px]]

File:Vino ClF3 Orbital2.jpg

2018-02-23T11:14:58Z

Va516:

Rep:Mod:vino comp

2018-02-23T11:14:43Z

Va516: /* Oribtals */

Rep:Mod:vino comp

2018-02-23T11:12:03Z

Va516: /* Oribtals */

Rep:Mod:vino comp

2018-02-23T11:11:51Z

Va516: /* Oribtals */

File:Vino ClF3 Orbital1.jpg

2018-02-23T11:11:25Z

Va516:

Rep:Mod:vino comp

2018-02-23T11:08:58Z

Va516: /* Charge Distribution */

Rep:Mod:vino comp

2018-02-23T11:02:55Z

Va516: /* Optimisation */

Rep:Mod:vino comp

2018-02-23T11:02:26Z

Va516: /* Optimisation */

Rep:Mod:vino comp

2018-02-23T11:02:11Z

Va516: /* ClF3 Molecule */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Frequency Analysis===

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Frequency Analysis====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

===Optimisation===

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

The optimised F-Cl-F bond angle is 120°

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

===Charge Distribution===

[[File:Vino_ClF3_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Chlorine atom w has a positive charge and the Fluorine atoms have a negative charge. Fluorine is highly electronegative, thus it attracts the bonding electrons closer to itself; hence, the negative charge. Conversely, the Chlorine atom has a positive charge.

Rep:Mod:vino comp

2018-02-23T11:01:49Z

Va516: /* H2 Molecule */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Frequency Analysis===

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Frequency Analysis====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

The optimised F-Cl-F bond angle is 120°

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

===Charge Distribution===

[[File:Vino_ClF3_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Chlorine atom w has a positive charge and the Fluorine atoms have a negative charge. Fluorine is highly electronegative, thus it attracts the bonding electrons closer to itself; hence, the negative charge. Conversely, the Chlorine atom has a positive charge.

Rep:Mod:vino comp

2018-02-23T11:01:38Z

Va516: /* N2 Molecule */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

===Optimisation===

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Frequency Analysis===

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Frequency Analysis====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

The optimised F-Cl-F bond angle is 120°

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

===Charge Distribution===

[[File:Vino_ClF3_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Chlorine atom w has a positive charge and the Fluorine atoms have a negative charge. Fluorine is highly electronegative, thus it attracts the bonding electrons closer to itself; hence, the negative charge. Conversely, the Chlorine atom has a positive charge.

Rep:Mod:vino comp

2018-02-23T11:00:58Z

Va516: /* Display Vibrations */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Frequency Analysis===

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Frequency Analysis====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

The optimised F-Cl-F bond angle is 120°

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

===Charge Distribution===

[[File:Vino_ClF3_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Chlorine atom w has a positive charge and the Fluorine atoms have a negative charge. Fluorine is highly electronegative, thus it attracts the bonding electrons closer to itself; hence, the negative charge. Conversely, the Chlorine atom has a positive charge.

Rep:Mod:vino comp

2018-02-23T11:00:39Z

Va516: /* Display Vibrations */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Frequency Analysis===

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Display Vibrations====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

The optimised F-Cl-F bond angle is 120°

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

===Charge Distribution===

[[File:Vino_ClF3_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Chlorine atom w has a positive charge and the Fluorine atoms have a negative charge. Fluorine is highly electronegative, thus it attracts the bonding electrons closer to itself; hence, the negative charge. Conversely, the Chlorine atom has a positive charge.

Rep:Mod:vino comp

2018-02-23T11:00:00Z

Va516: /* Display Vibrations */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Display Vibrations====

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Display Vibrations====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

The optimised F-Cl-F bond angle is 120°

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

===Charge Distribution===

[[File:Vino_ClF3_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Chlorine atom w has a positive charge and the Fluorine atoms have a negative charge. Fluorine is highly electronegative, thus it attracts the bonding electrons closer to itself; hence, the negative charge. Conversely, the Chlorine atom has a positive charge.

File:Vino ClF3 Charge Distributions.jpg

2018-02-23T10:56:30Z

Va516:

Rep:Mod:vino comp

2018-02-23T10:53:37Z

Va516: /* Display Vibrations */

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Display Vibrations====

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Display Vibrations====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

The optimised F-Cl-F bond angle is 120°

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

Modes 1 and 2, and modes 5 and 6 are degenerate as they have the same frequencies. Mode 3 is th umbrella mode.

Rep:Mod:vino comp

2018-02-23T10:49:39Z

Va516:

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Display Vibrations====

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Display Vibrations====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

The optimised F-Cl-F bond angle is 120°

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

====Display Vibrations====

Display Vibrations Screenshot is shown below.
[[File:Vino_ClF3_Display_Vibrations.jpg]]

File:Vino ClF3 Display Vibrations.jpg

2018-02-23T10:48:05Z

Va516:

Rep:Mod:vino comp

2018-02-23T10:44:08Z

Va516:

==NH3 Molecule==

===Optimisation===

Using GaussView, the molecule NH3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for NH3
|-
|'''Molecule''' || NH3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -56.44397188 a.u.
|-
|'''RMS Gradient'''
|0.00032440 a.u.
|-
|'''Point Group'''
|C3V
|}

'''The optimised H-N-H bond angle was found to be 105.741°'''

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -5.986283D-10
|}

The LOG file from GaussView:
[[File:vino_NH3_opft_pop_log.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>vino_NH3_opft_pop_log.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Frequency Analysis===

Display Vibrations Screenshot is shown below.

[[File:Vino_Display_Vibrations.jpg]]

The 3N-6 rule would predict 6 modes of vibration. Modes 2 and 3, and modes 5 and 6 are degenerate as they have the same frequencies associated with them.
Types of Vibrations
Bending - Modes 1, 2 and 3
Bond Strecth - Modes 4, 5 and 6

Mode 4 is highly symmetric. Mode 1 is known as the umbrella mode. An experimental spectrum of gaseous ammonia would produce 3 bands.

===Charge Distribution===

[[File:Vino_Charge_Distributions.jpg|500px]]

The above image shows the charges that would be predicted. The Nitrogen atom would have a negative charge as it is more electronegative, thus pulling the bonding electrons closer to itself; it gives it a negative charge. Conversely, the Hydrogen atom would have a positive charge.

==N2 Molecule==

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || N2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -109.52412868 a.u.
|-
|'''RMS Gradient'''
|0.00000060 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -3.400985D-13
|}

====Display Vibrations====

[[File:Vino_N2_Display_Vibrations.jpg]]

==H2 Molecule==

{|class="wikitable" border="1"
|+ Optimisation Summary for N2
|-
|'''Molecule''' || H2
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -1.15928020 a.u.
|-
|'''RMS Gradient'''
|0.09719500 a.u.
|-
|'''Point Group'''
|D∞h
|}

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''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
|-
|
|-
|Predicted change in Energy || -1.164080D-13
|}

====Display Vibrations====

[[File:Vino_H2_Display_Vibrations.jpg]]

==Harber-Bosch Process==

{|class="wikitable" border="1"
|+ Energy values Calculated
|-
| || '''Energy / a.u.''' || '''Energy / kJ mol-1'''
|-
|'''E(NH3)''' || -56.44397188 a.u || -148,536.77 kJ mol-1
|-
|'''2*E(NH3)''' || -112.88794376 a.u. || -297,073.54 kJ mol-1
|-
|'''E(N2)''' || -109.52412868 a.u. || -288,221.39 kJ mol-1
|-
|'''E(H2)''' || -1.15928020 a.u. || -3,050.74 kJ mol-1
|-
|'''3*E(H2)''' || -3.4778406 a.u. || -9152.22 kJ mol-1
|-
|
|-
|'''ΔE=2*E(NH3)-[E(N2)+3*E(H2)]''' || '''300.07 kJ/mol'''
|}

==ClF3 Molecule==

Using GaussView, the molecule ClF3 was optimised, the results of this are shown in the table below:

{|class="wikitable" border="1"
|+ Optimisation Summary for ClF3
|-
|'''Molecule''' || ClF3
|-
|'''Calculation Method'''
|RB3LYP
|-
|'''Basis Set'''
|6-31G(d.p)
|-
|'''E(RB3LYP)'''
| -759.44149573 a.u.
|-
|'''RMS Gradient'''
|0.00000553 a.u.
|-
|'''Point Group'''
|D3H
|}

The optimised F-Cl-F bond angle is 120°

{|class="wikitable" border="1"
|+ Items Table for Optimisation
|-
|'''Item''' || '''Value''' || '''Threshold''' || '''Converged?'''
|-
|Maximum Force || 0.000011 || 0.000450 || YES
|-
|RMS Force || 0.000007 || 0.000300 || YES
|-
|Maximum Displacement || 0.000049 || 0.001800 || YES
|-
|RMS Displacement || 0.000032 || 0.001200 || YES
|-
|
|-
|Predicted change in Energy || -8.166595D-10
|}

The LOG file from GaussView:
[[File:VINO_CLF3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>ClF3 Molecule</title>
<color>black</color>
<size>400</size>
<uploadedFileContents>VINO_CLF3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

File:VINO CLF3 OPTF POP.LOG

2018-02-23T10:41:56Z

Va516:

Rep:Mod:vino comp

2018-02-23T10:37:37Z

Va516:

Rep:Mod:vino comp

2018-02-23T10:36:19Z

Va516: /* ClF3 Molecule */

Rep:Mod:vino comp

2018-02-23T10:35:20Z

Va516: /* ClF3 Molecule */

Rep:Mod:vino comp

2018-02-23T10:19:59Z

Va516:

Rep:Mod:vino comp

2018-02-22T16:25:47Z

Va516: /* Harber-Bosch Process */

Rep:Mod:vino comp

2018-02-22T16:23:05Z

Va516:

Rep:Mod:vino comp

2018-02-22T16:19:25Z

Va516: /* Harber-Bosch Process */

Rep:Mod:vino comp

2018-02-22T16:03:15Z

Va516:

Rep:Mod:vino comp

2018-02-22T15:58:00Z

Va516: /* H2 Molecule */

Rep:Mod:vino comp

2018-02-22T15:57:38Z

Va516: /* Display Vibrations */

Rep:Mod:vino comp

2018-02-22T15:56:49Z

Va516: /* Display Vibrations */

File:Vino H2 Display Vibrations.jpg

2018-02-22T15:56:26Z

Va516:

Rep:Mod:vino comp

2018-02-22T15:56:06Z

Va516: /* H2 Molecule */

Rep:Mod:vino comp

2018-02-22T15:52:29Z

Va516:

Rep:Mod:vino comp

2018-02-22T15:45:24Z

Va516: /* N2 Molecule */

File:Vino N2 Display Vibrations.jpg

2018-02-22T15:44:29Z

Va516:

Rep:Mod:vino comp

2018-02-22T15:38:25Z

Va516: /* N2 Molecule */

Rep:Mod:vino comp

2018-02-22T15:34:25Z

Va516: /* N2 Molecule */

Rep:Mod:vino comp

2018-02-22T15:21:13Z

Va516:

Rep:Mod:vino comp

2018-02-22T15:01:29Z

Va516: /* Charge Distribution */