== NH3 ==
{| class="wikitable"
|+
NH3 Information Summary
!Molecule:
|NH3
|-
!Calculation method:
|RB3LYP
|-
!Basis Set:
|6-31G (d,p)
|-
!Final energy (a.u.):
|<nowiki>-56.5577687</nowiki>
|-
!RMS gradient (a.u.):
|0.00000485
|-
!Point group:
|C3V
|-
!Optimised bond length (A):
|1.02
|-
!Bond angle (Degrees):
|105.7
|}
<jmol><jmolApplet>
<title>3-D Structure of Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3GAUSSFILE_01352190.LOG</uploadedFileContents>
</jmolApplet></jmol>

The full log file is available at:
[[File:NH3GAUSSFILE_01352190.LOG]]

<pre>
Data generated using GaussView

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=-5.986285D-10
Optimization completed.
-- Stationary point found.
</pre>

'''NH3 Vibrations'''
{| class="wikitable"
!Mode
!1
!2
!3
!4
!5
!6
|-
!Wavenumber (cm^-1)
|1090
|1694
|1694
|3461
|3590
|3590
|-
!Symmetry
|A1
|E
|E
|A1
|E
|E
|-
!Intensity (arbitrary units)
|145.38
|13.55
|13.55
|1.06
|0.27
|0.27
|}
Expected number of vibrations: 3N-6 = 6

modes 2 and 3 are degenerate

modes 5 and 6 are degenerate

1, 2 and 3 are stretching vibrations

4, 5 and 6 are bending vibrations

4 is highly symmetric

2 bands are expected in the spectrum since there are only two energy levels (due to degeneracy)

<nowiki>'''Charge distribution:'''</nowiki>

[[File:NH3ChargeDistribution_01352190.jpg|400x400px]]

The charge on each hydrogen atom is +0.239 and the charge on the nitrogen atom is -0.717. It is expected that the nitrogen atom has a slight negative charge and each hydrogen atom has a slight positive charge because nitrogen is more electronegative than hydrogen.

== N2 ==

'''N2 Information Summary'''

{| class="wikitable"
!Molecule:
|N2
|-
!Calculation method:
|RB3LYP
|-
!Basis set:
|6-31G(D,P)
|-
!Final energy (a.u.):
|<nowiki>-109.5241287</nowiki>
|-
!RMS gradient (a.u.):
|0.00000060
|-
!Point group:
|
|-
!Optimised bond length (A):
|1.11
|-
!Bond angle (Degrees):
|180
|}

<jmol><jmolApplet>
<title>3-D Structure of Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>N2GAUSSFILE_01352190.LOG</uploadedFileContents>
</jmolApplet></jmol>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-3.400972D-13
Optimization completed.
-- Stationary point found.
</pre>

The full log file is available at: [[File:N2GAUSSFILE 01352190.LOG]]

{| class="wikitable"
!Mode
|1
|-
!Wavenumber (cm^-1)
|2457
|-
!Symmetry
|SGG
|-
!Intensity (arbitrary units)
|0.00 (not IR active)
|}
'''Charge distribution:'''

There are no partial charges on N2. This is expected since N2 is a homonuclear diatomic molecule.

== H2 ==

'''H2 Information Summary'''
{| class="wikitable"
!Molecule:
|H2
|-
!Calculation method:
|RB3LYP
|-
!Basis set:
|6-31G(D,P)
|-
!Final energy (a.u.):
|<nowiki>-1.1785394</nowiki>
|-
!RMS gradient (a.u.):
|0.00000017
|-
!Point group:
|D*H
|-
!Optimised bond length (A):
|0.74
|-
!Bond angle (Degrees)
|180
|}

<jmol><jmolApplet>
<title>3-D Structure of Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2GAUSSFILE_01352190.LOG</uploadedFileContents>
</jmolApplet></jmol>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
</pre>

The full log file is available at: [[File:H2GAUSSFILE 01352190.LOG]]

{| class="wikitable"
!Mode:
|1
|-
!Wavenumber (cm-1)
|4466
|-
!Symmetry:
|SGG
|-
!Intensity (arbitrary units)
|0.00 (not IR active)
|}
'''Charge distribution:'''

There are no partial charges on H2. This is expected since H2 is a homonuclear diatomic molecule.

== The Haber Process Heat Change ==

N2 + 3H2 -> 2NH3

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= (2*-56.5577687) - (-109.5241287 + (3*-1.1785394)) = -0.0557907 a.u. = -146.5 kJ/mol

== H2 Metal complex ==

275803

CEFCAS

[[File:Metalcomplex_01352190.PNG]]

H2 bond length = 1.48 A

The H-H bond length is greater in the metal complex since electron density is donated from the hydrogen atoms to the Osmium atom. This lowers the bond order of the H-H bond, which increases the H-H bond length.

<nowiki>https://www.ccdc.cam.ac.uk/structures/search?sid=ConQuest&coden=ACIEF5&year=2005&spage=7227&volume=44&id=doi:10.1002/anie.200502297&pid=ccdc:275803</nowiki>

== Molecule of choice: Cl2 ==
{| class="wikitable"
!Molecule:
|Cl2
|-
!Calculation method:
|RB3LYP
|-
!Basis set:
|6-31G(D,P)
|-
!Final energy (a.u.)
|<nowiki>-920.3498789</nowiki>
|-
!RMS gradient (a.u.)
|0.00002510
|-
!Point group:
|
|-
!Optimised bond length (A)
|2.04
|-
!Bond angle (Degrees)
|180
|}

<jmol><jmolApplet>
<title>3-D Structure of Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CL2GAUSSFILE_01352190.LOG</uploadedFileContents>
</jmolApplet></jmol>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES
Predicted change in Energy=-5.277253D-09
Optimization completed.
-- Stationary point found.
</pre>

The full log file can be found at: [[File:CL2GAUSSFILE 01352190.LOG]]

{| class="wikitable"
!Mode:
|1
|-
!Wavenumber (cm-1)
|520
|-
!Symmetry
|SGG
|-
!Intensity (arbitrary units)
|0.00 (not IR active)
|}
'''Charge distribution:'''

There are no partial charges on Cl2. This is expected since Cl2 is a homonuclear diatomic molecule.

== Cl2 Orbitals ==

[[File:1MO_01352190.PNG]]

Atomic orbital contributions: 1s

The molecular orbital is a bonding orbital

The molecular orbital is deep in energy

The molecular orbital is occupied by two electrons

The molecular orbital increases the bond order since it is occupied bonding orbital.

For example, what AOs contribute to the MO? Is the MO bondng, antibonding or a mixture. Is the MO deep in energy, in the HOMO/LUMO region or high in energy? Is the MO occupied or unoccupied? What effect will your MOs have on bonding?

[[File:2MO_01352190.PNG]]

Atomic orbital contributions: 2s

The molecular orbital is an antibonding orbital

The molecular orbital is deep in energy

The molecular orbital is occupied by two electrons

The molecular orbital decreases the bond order since it is an occupied antibonding orbital

[[File:3MO_01352190.PNG|477x477px]]

Atomic orbital contributions: 2s

The molecular orbital is a bonding orbital

The molecular orbital is deep in energy

The molecular orbital is occupied by two electrons

The molecular orbital is very deep in energy, so its effect on bonding is insignificant

[[File:4MO_01352190.PNG|477x477px]]

Atomic orbital contributions: 3p

The molecular orbital is a bonding orbital

The molecular orbital is in the HOMO LUMO region

The molecular orbital is occupied by two electrons

The molecular orbital increases the bond order because it is an occupied bonding orbital

[[File:5MO_01352190.PNG|477x477px]]

Atomic orbital contributions: One 1s orbital from each Cl atom.

The molecular orbital is an antibonding orbital

The molecular orbital is the LUMO

The molecular orbital does not affect the bond order because it is unoccupied

== Extension: O2 ==

{| class="wikitable"
!Molecule:
|O2
|-
!Calculation method:
|RB3LYP
|-
!Basis set:
|6-31G(D,P)
|-
!Final energy (a.u.)
|<nowiki>-150.2574243</nowiki>
|-
!RMS gradient (a.u.)
|0.00007502
|-
!Point group:
|D*H
|-
!Optimised bond length (A)
|1.22
|-
!Bond angle (Degrees)
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000130 0.000450 YES
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
Predicted change in Energy=-1.033738D-08
Optimization completed.
-- Stationary point found.
</pre>

The full log file can be found at [[File:O2GAUSSFILE 01352190.LOG]]

2019-02-22T13:56:45Z

Ef2918: /* Cl2 Orbitals */

Rep:Mod:01352190

2019-02-22T13:52:55Z

Ef2918: /* Cl2 Orbitals */

Rep:Mod:01352190

2019-02-22T13:51:30Z

Ef2918: /* Cl2 Orbitals */

File:5MO 01352190.PNG

2019-02-22T13:50:50Z

Ef2918:

File:4MO 01352190.PNG

2019-02-22T13:50:39Z

Ef2918: