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=='''Task one'''==
===Optimised NH<sub>3</sub> Molecule===


'''Molecule name''': Ammonia


'''H-N-H bond angle:''' 105.7


'''N-H bond length:''' 1.02 A

[[File:NH3 avagadro.png|thumb|center|Figure 1. A Gaussian image of an optimised NH<sub>3</sub> molecule.]]


'''Calculation Method:''' 

[[File:Gaussian Nh3 method Capture.jpg|thumb|center|Table 1. Optimisation method and optimised parameters.]]


'''Item table:'''

[[File:Gaussian item Capture.jpg|thumb|center|Table 2. Item table for optimised NH<sub>3</sub> molecule.]]

'''Vibrations:'''

[[File:Gaussian vibrations Capture.jpg|thumb|center|Figure 2. Six Vibrations for the optimised NH<sub>3</sub> molecule.]]


'''Questions'''

1. Expected modes : 6

2. Degenerate modes : 2

3. Bending : H-N-H (1693.95<sup>-1</sup>) + N-H (1089.54cm<sup>-1</sup>)

4. Bond stretch : N-H symmetric (3461.29cm<sup>-1</sup>) + 2x asymmetric (3589.82<sup>-1</sup>)

6. Umbrella mode:  N-H symmetric (3461.29cm<sup>-1</sup>)

7. Expected Experimental bands in NH<sub>3</sub>(g) : 4



'''Atomic charges:''' [[File:Gaussian charges NH3.jpg|thumb|center|Figure 3. Atomic charges within NH<sub>3</sub> molecule]]


'''XYZ File:'''[[File:xyz CaptureExample.jpg|thumb|center|Figure 4. XYZ file for NH<sub>3</sub>.]]

'''Jmol file:'''

<jmol><jmolApplet>
  <title>JMol of ammonia</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>NH3OPTJMOL2.LOG</uploadedFileContents>
</jmolApplet></jmol>

'''Final optimisation file:''' [[Maariyah's_NH3_gaussian_log|log file]]

===Optimised N<sub>2</sub> Molecule===


'''Molecule name''': Nitrogen


'''N≡N bond length:''' 1.11 A

[[File:N2 molecule.png|thumb|center|Figure 5. A Gaussian image of an optimised N<sub>2</sub> molecule.]]


'''Calculation Method:''' 

[[File:Gaussian N2 method Capture.jpg|thumb|center|Table 3. Optimisation method and optimised parameters.]]


'''Item table:'''

[[File:N2 Gaussian item Capture.jpg|thumb|center|Table 4. Item table for optimised N<sub>2</sub> molecule.]]

'''Vibrations:'''

[[File:N2 Gaussian vibrations Capture.jpg|thumb|center|Figure 6. Six Vibrations for the optimised N<sub>2</sub> molecule.]]


'''Atomic charges:''' Uncharged molecule, symmetrical.


'''Molecular Orbital:''' [[File:N2 MO.jpg|thumb|center|Figure 7. Occupied orbitals for N<sub>2</sub> molecule.]]


'''Final optimisation file:''' [[Nitrogen.log]]


===Optimised H<sub>2</sub> Molecule===


'''Molecule name''': Hydrogen


'''H-H bond length:''' 0.74 A

[[File:MS H2 molecule.png|thumb|center|Figure 8. A Gaussian image of an optimised H<sub>2</sub> molecule.]]


'''Calculation Method:''' 

[[File:Gaussian H2 method Capture.jpg|thumb|center|Table 5. Optimisation method and optimised parameters.]]


'''Item table:'''

[[File:H2 Gaussian item Capture.jpg|thumb|center|Table 6. Item table for optimised H<sub>2</sub> molecule.]]

'''Vibrations:'''

[[File:H2 Gaussian vibrations Capture.jpg|thumb|center|Figure 9. Six Vibrations for the optimised H<sub>2</sub> molecule.]]


'''Atomic charges:''' Uncharged molecule, symmetrical.


'''Molecular Orbital:''' [[File:H2 MO.jpg|thumb|center|Figure 10. Occupied orbitals for H<sub>2</sub> molecule.]]


'''Final optimisation file:''' [[Hydrogen.log]]


===Energy of Reaction===

'''N<sub>2</sub> + 3H<sub>2</sub> → 2NH<sub>3</sub>'''


•E(NH<sub>3</sub>)= -56.55776873


•2*E(NH<sub>3</sub>)= -113.11553746


•E(N<sub>2</sub>)= -109.25579376


•E(H<sub>2</sub>)= -1.16515738


•3*E(H<sub>2</sub>)= -3.49547214


•ΔE = 2*E(NH<sub>3</sub>) - [E(N<sub>2</sub> )+ 3*E(H<sub>2</sub>)] = '''-0.36427156 a.u'''



'''ΔE = -146.5 KJ/mol'''

=='''Task two'''==
===Project molecule===

===Optimised CH<sub>4</sub> Molecule===


'''Molecule name''': Methane

'''C-H bond length:''' 1.09 A

[[File:CH42 molecule.png|thumb|center|Figure 1. A Gaussian image of an optimised CH<sub>4</sub> molecule.]]

'''Point group:''' Td