ChemWiki - User contributions [en]

Rep:Title=Mod:pbd15 complab2

2016-03-11T15:17:29Z

Pbd15: /* Molecular Orbitals */

== NH3 Optimisation==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

'''Item Table:'''

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

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' N2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -109.52412868 a.u.

'''RMS Gradient:''' 0.00000060 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 1.10550 Angstroms

'''Log File:''' [[File:PDAVIS_N2_OPTF_POP.LOG]]

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

===Vibrations===

Frequency: 2457.33 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Log File:''' [[File:PDAVIS_H2_OPTF_POP.LOG]]

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

== Haber-Bosch Process ==

===Energy Calculations===

E(NH3)= -56.55776873 a.u.

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

E(N2)= -109.52412868 a.u.

E(H2)= -1.17853936 a.u.

3*E(H2)= -3.53561808 a.u.

'''ΔE'''=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u. = '''-146.478494 kJ mol-1'''

From this we can deduce that the ammonia product is more stable than the gaseous reactants in this reaction:

N2 + 3H2 -> 2NH3

== H2CO Optimisation==

===Data===

'''Molecule:''' H2CO

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -114.50319933 a.u.

'''RMS Gradient:''' 0.00007386 a.u.

'''Point Group:''' CS

'''C-H Bond Length: '''1.11057 Angstroms

'''C=O Bond Length: '''1.20676 Angstroms

'''H-C-H Bond Angle: '''115.219 Degrees

'''H-C=O Bond Angle: '''122.395 Degrees

'''Log file: '''[[File:PDAVIS_H2CO_OPTF_POP.LOG]]

'''Item Table:'''

<pre>
Item Value Threshold Converged?
Maximum Force 0.000197 0.000450 YES
RMS Force 0.000085 0.000300 YES
Maximum Displacement 0.000232 0.001800 YES
RMS Displacement 0.000149 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>H2CO Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_H2CO_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

6 modes, none degenerate:

'''"Umbrella" bend:''' 1200.65 Hz

'''Asymmetric C-H bend:''' 1274.54 Hz

'''Symmetric C-H bend:''' 1554.64 Hz

'''C=O stretch:''' 1845.74 Hz

'''Symmetric C-H stretch:''' 2897.28 Hz

'''Asymmetric C-H stretch:''' 2954.03 Hz

===Charge Distribution===

'''Optimised charge on C atom:''' 0.221

'''Optimised charge on H atoms:''' 0.137

'''Optimised charge on O atom''' -0.494

===Molecular Orbitals===

[[File:PDavis-H2CO-orbital5.png|200px]]

A mixture of the C-H sigma bonding orbitals with the non-bonding sp2 orbitals on the oxygen, with an energy of -0.49430 a.u. Occupied.

[[File:PDavis-H2CO-HOMO.png|200px]]

The antibonding equivalent of the above (a mixture of the C-H sigma* orbitals and the non-bonding sp2 orbitals on the oxygen), with an energy of -0.26816 a.u. Occupied (HOMO).

----

[[File:PDavis-H2CO-orbital6.png|200px]]

Sigma bonding orbital between C and O, with an energy of -0.44941 a.u. Occupied.

----

[[File:PDavis-H2CO-LUMO.png|200px]]

Pi* antibonding orbital between C and O, the antibonding equivalent of the below orbital with an energy of -0.04309 a.u. Unoccupied (LUMO).

[[File:PDavis-H2CO-pi-onebelowHOMO.png|200px]]

Pi bonding orbital between C and O, with an energy of -0.39919 a.u. (The next highest occupied molecular orbital after the HOMO).

Rep:Title=Mod:pbd15 complab2

2016-03-11T15:15:31Z

Pbd15: /* Molecular Orbitals */

== NH3 Optimisation==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

'''Item Table:'''

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

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' N2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -109.52412868 a.u.

'''RMS Gradient:''' 0.00000060 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 1.10550 Angstroms

'''Log File:''' [[File:PDAVIS_N2_OPTF_POP.LOG]]

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

===Vibrations===

Frequency: 2457.33 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Log File:''' [[File:PDAVIS_H2_OPTF_POP.LOG]]

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

== Haber-Bosch Process ==

===Energy Calculations===

E(NH3)= -56.55776873 a.u.

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

E(N2)= -109.52412868 a.u.

E(H2)= -1.17853936 a.u.

3*E(H2)= -3.53561808 a.u.

'''ΔE'''=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u. = '''-146.478494 kJ mol-1'''

From this we can deduce that the ammonia product is more stable than the gaseous reactants in this reaction:

N2 + 3H2 -> 2NH3

== H2CO Optimisation==

===Data===

'''Molecule:''' H2CO

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -114.50319933 a.u.

'''RMS Gradient:''' 0.00007386 a.u.

'''Point Group:''' CS

'''C-H Bond Length: '''1.11057 Angstroms

'''C=O Bond Length: '''1.20676 Angstroms

'''H-C-H Bond Angle: '''115.219 Degrees

'''H-C=O Bond Angle: '''122.395 Degrees

'''Log file: '''[[File:PDAVIS_H2CO_OPTF_POP.LOG]]

'''Item Table:'''

<pre>
Item Value Threshold Converged?
Maximum Force 0.000197 0.000450 YES
RMS Force 0.000085 0.000300 YES
Maximum Displacement 0.000232 0.001800 YES
RMS Displacement 0.000149 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>H2CO Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_H2CO_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

6 modes, none degenerate:

'''"Umbrella" bend:''' 1200.65 Hz

'''Asymmetric C-H bend:''' 1274.54 Hz

'''Symmetric C-H bend:''' 1554.64 Hz

'''C=O stretch:''' 1845.74 Hz

'''Symmetric C-H stretch:''' 2897.28 Hz

'''Asymmetric C-H stretch:''' 2954.03 Hz

===Charge Distribution===

'''Optimised charge on C atom:''' 0.221

'''Optimised charge on H atoms:''' 0.137

'''Optimised charge on O atom''' -0.494

===Molecular Orbitals===

[[File:PDavis-H2CO-orbital5.png|200px]]

A mixture of the C-H sigma bonding orbitals with the non-bonding sp2 orbitals on the oxygen, with an energy of -0.49430 a.u. Occupied.

[[File:PDavis-H2CO-HOMO.png|200px]]

The antibonding equivalent of the above (a mixture of the C-H sigma* orbitals and the non-bonding sp2 orbitals on the oxygen), with an energy of -0.26816 a.u. Occupied (HOMO).

[[File:PDavis-H2CO-orbital6.png|200px]]

Sigma bonding orbital between C and O, with an energy of -0.44941 a.u. Occupied.

[[File:PDavis-H2CO-LUMO.png|200px]]

Pi* antibonding orbital between C and O, the antibonding equivalent of the below orbital with an energy of -0.04309 a.u. Unoccupied (LUMO).

[[File:PDavis-H2CO-pi-onebelowHOMO.png|200px]]

Pi bonding orbital between C and O, with an energy of -0.39919 a.u. (The next highest occupied molecular orbital after the HOMO).

Rep:Title=Mod:pbd15 complab2

2016-03-11T15:13:14Z

Pbd15: /* Energy Calculations */

== NH3 Optimisation==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

'''Item Table:'''

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

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' N2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -109.52412868 a.u.

'''RMS Gradient:''' 0.00000060 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 1.10550 Angstroms

'''Log File:''' [[File:PDAVIS_N2_OPTF_POP.LOG]]

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

===Vibrations===

Frequency: 2457.33 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Log File:''' [[File:PDAVIS_H2_OPTF_POP.LOG]]

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

== Haber-Bosch Process ==

===Energy Calculations===

E(NH3)= -56.55776873 a.u.

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

E(N2)= -109.52412868 a.u.

E(H2)= -1.17853936 a.u.

3*E(H2)= -3.53561808 a.u.

'''ΔE'''=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u. = '''-146.478494 kJ mol-1'''

From this we can deduce that the ammonia product is more stable than the gaseous reactants in this reaction:

N2 + 3H2 -> 2NH3

== H2CO Optimisation==

===Data===

'''Molecule:''' H2CO

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -114.50319933 a.u.

'''RMS Gradient:''' 0.00007386 a.u.

'''Point Group:''' CS

'''C-H Bond Length: '''1.11057 Angstroms

'''C=O Bond Length: '''1.20676 Angstroms

'''H-C-H Bond Angle: '''115.219 Degrees

'''H-C=O Bond Angle: '''122.395 Degrees

'''Log file: '''[[File:PDAVIS_H2CO_OPTF_POP.LOG]]

'''Item Table:'''

<pre>
Item Value Threshold Converged?
Maximum Force 0.000197 0.000450 YES
RMS Force 0.000085 0.000300 YES
Maximum Displacement 0.000232 0.001800 YES
RMS Displacement 0.000149 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>H2CO Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_H2CO_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

6 modes, none degenerate:

'''"Umbrella" bend:''' 1200.65 Hz

'''Asymmetric C-H bend:''' 1274.54 Hz

'''Symmetric C-H bend:''' 1554.64 Hz

'''C=O stretch:''' 1845.74 Hz

'''Symmetric C-H stretch:''' 2897.28 Hz

'''Asymmetric C-H stretch:''' 2954.03 Hz

===Charge Distribution===

'''Optimised charge on C atom:''' 0.221

'''Optimised charge on H atoms:''' 0.137

'''Optimised charge on O atom''' -0.494

===Molecular Orbitals===

[[File:PDavis-H2CO-orbital5.png|200px]]

Occupied

A mixture of the C-H sigma bonding orbitals with the non-bonding sp2 orbitals on the oxygen, with an energy of -0.49430 a.u.

[[File:PDavis-H2CO-HOMO.png|200px]]

Occupied

The antibonding equivalent of the above (a mixture of the C-H sigma* orbitals and the non-bonding sp2 orbitals on the oxygen), with an energy of -0.26816 a.u. (HOMO)

[[File:PDavis-H2CO-orbital6.png|200px]]

Occupied

Sigma bonding orbital between C and O, with an energy of -0.44941 a.u.

[[File:PDavis-H2CO-LUMO.png|200px]]

Unoccupied (LUMO)

Pi* antibonding orbital between C and O, the antibonding equivalent of the below orbital with an energy of -0.04309 a.u. (LUMO)

[[File:PDavis-H2CO-pi-onebelowHOMO.png|200px]]

Occupied

Pi bonding orbital between C and O, with an energy of -0.39919 a.u. (The next highest occupied molecular orbital after the HOMO)

Rep:Title=Mod:pbd15 complab2

2016-03-11T15:10:58Z

Pbd15: /* Molecular Orbitals */

== NH3 Optimisation==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

'''Item Table:'''

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

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' N2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -109.52412868 a.u.

'''RMS Gradient:''' 0.00000060 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 1.10550 Angstroms

'''Log File:''' [[File:PDAVIS_N2_OPTF_POP.LOG]]

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

===Vibrations===

Frequency: 2457.33 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Log File:''' [[File:PDAVIS_H2_OPTF_POP.LOG]]

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

== Haber-Bosch Process ==

===Energy Calculations===

E(NH3)= -56.55776873 a.u.

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

E(N2)= -109.52412868 a.u.

E(H2)= -1.17853936 a.u.

3*E(H2)= -3.53561808 a.u.

'''ΔE'''=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u. = '''-146.47849401 kJ mol-1'''

From this we can deduce that the ammonia product is more stable than the gaseous reactants in this reaction:

N2 + 3H2 -> 2NH3

== H2CO Optimisation==

===Data===

'''Molecule:''' H2CO

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -114.50319933 a.u.

'''RMS Gradient:''' 0.00007386 a.u.

'''Point Group:''' CS

'''C-H Bond Length: '''1.11057 Angstroms

'''C=O Bond Length: '''1.20676 Angstroms

'''H-C-H Bond Angle: '''115.219 Degrees

'''H-C=O Bond Angle: '''122.395 Degrees

'''Log file: '''[[File:PDAVIS_H2CO_OPTF_POP.LOG]]

'''Item Table:'''

<pre>
Item Value Threshold Converged?
Maximum Force 0.000197 0.000450 YES
RMS Force 0.000085 0.000300 YES
Maximum Displacement 0.000232 0.001800 YES
RMS Displacement 0.000149 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>H2CO Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_H2CO_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

6 modes, none degenerate:

'''"Umbrella" bend:''' 1200.65 Hz

'''Asymmetric C-H bend:''' 1274.54 Hz

'''Symmetric C-H bend:''' 1554.64 Hz

'''C=O stretch:''' 1845.74 Hz

'''Symmetric C-H stretch:''' 2897.28 Hz

'''Asymmetric C-H stretch:''' 2954.03 Hz

===Charge Distribution===

'''Optimised charge on C atom:''' 0.221

'''Optimised charge on H atoms:''' 0.137

'''Optimised charge on O atom''' -0.494

===Molecular Orbitals===

[[File:PDavis-H2CO-orbital5.png|200px]]

Occupied

A mixture of the C-H sigma bonding orbitals with the non-bonding sp2 orbitals on the oxygen, with an energy of -0.49430 a.u.

[[File:PDavis-H2CO-HOMO.png|200px]]

Occupied

The antibonding equivalent of the above (a mixture of the C-H sigma* orbitals and the non-bonding sp2 orbitals on the oxygen), with an energy of -0.26816 a.u. (HOMO)

[[File:PDavis-H2CO-orbital6.png|200px]]

Occupied

Sigma bonding orbital between C and O, with an energy of -0.44941 a.u.

[[File:PDavis-H2CO-LUMO.png|200px]]

Unoccupied (LUMO)

Pi* antibonding orbital between C and O, the antibonding equivalent of the below orbital with an energy of -0.04309 a.u. (LUMO)

[[File:PDavis-H2CO-pi-onebelowHOMO.png|200px]]

Occupied

Pi bonding orbital between C and O, with an energy of -0.39919 a.u. (The next highest occupied molecular orbital after the HOMO)

Rep:Title=Mod:pbd15 complab2

2016-03-11T15:06:22Z

Pbd15: /* Molecular Orbitals */

== NH3 Optimisation==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

'''Item Table:'''

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

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' N2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -109.52412868 a.u.

'''RMS Gradient:''' 0.00000060 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 1.10550 Angstroms

'''Log File:''' [[File:PDAVIS_N2_OPTF_POP.LOG]]

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

===Vibrations===

Frequency: 2457.33 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Log File:''' [[File:PDAVIS_H2_OPTF_POP.LOG]]

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

== Haber-Bosch Process ==

===Energy Calculations===

E(NH3)= -56.55776873 a.u.

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

E(N2)= -109.52412868 a.u.

E(H2)= -1.17853936 a.u.

3*E(H2)= -3.53561808 a.u.

'''ΔE'''=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u. = '''-146.47849401 kJ mol-1'''

From this we can deduce that the ammonia product is more stable than the gaseous reactants in this reaction:

N2 + 3H2 -> 2NH3

== H2CO Optimisation==

===Data===

'''Molecule:''' H2CO

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -114.50319933 a.u.

'''RMS Gradient:''' 0.00007386 a.u.

'''Point Group:''' CS

'''C-H Bond Length: '''1.11057 Angstroms

'''C=O Bond Length: '''1.20676 Angstroms

'''H-C-H Bond Angle: '''115.219 Degrees

'''H-C=O Bond Angle: '''122.395 Degrees

'''Log file: '''[[File:PDAVIS_H2CO_OPTF_POP.LOG]]

'''Item Table:'''

<pre>
Item Value Threshold Converged?
Maximum Force 0.000197 0.000450 YES
RMS Force 0.000085 0.000300 YES
Maximum Displacement 0.000232 0.001800 YES
RMS Displacement 0.000149 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>H2CO Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_H2CO_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

6 modes, none degenerate:

'''"Umbrella" bend:''' 1200.65 Hz

'''Asymmetric C-H bend:''' 1274.54 Hz

'''Symmetric C-H bend:''' 1554.64 Hz

'''C=O stretch:''' 1845.74 Hz

'''Symmetric C-H stretch:''' 2897.28 Hz

'''Asymmetric C-H stretch:''' 2954.03 Hz

===Charge Distribution===

'''Optimised charge on C atom:''' 0.221

'''Optimised charge on H atoms:''' 0.137

'''Optimised charge on O atom''' -0.494

===Molecular Orbitals===

[[File:PDavis-H2CO-orbital5.png|200px]]

A mixture of the C-H sigma bonding orbitals with the non-bonding sp2 orbitals on the oxygen, with an energy of -0.49430

[[File:PDavis-H2CO-HOMO.png|200px]]

The antibonding equivalent of the above (a mixture of the C-H sigma* orbitals and the non-bonding sp2 orbitals on the oxygen), with an energy of -0.26816 a.u. (HOMO)

[[File:PDavis-H2CO-orbital6.png|200px]]

Sigma bonding orbital between C and O, with an energy of -0.44941 a.u.

[[File:PDavis-H2CO-LUMO.png|200px]]

Pi* antibonding orbital between C and O, the antibonding equivalent of the below orbital with an energy of -0.04309 a.u. (LUMO)

[[File:PDavis-H2CO-pi-onebelowHOMO.png|200px]]

Pi bonding orbital between C and O, with an energy of -0.39919 a.u. (The next highest occupied molecular orbital after the HOMO)

Rep:Title=Mod:pbd15 complab2

2016-03-11T15:03:25Z

Pbd15:

== NH3 Optimisation==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

'''Item Table:'''

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

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' N2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -109.52412868 a.u.

'''RMS Gradient:''' 0.00000060 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 1.10550 Angstroms

'''Log File:''' [[File:PDAVIS_N2_OPTF_POP.LOG]]

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

===Vibrations===

Frequency: 2457.33 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Log File:''' [[File:PDAVIS_H2_OPTF_POP.LOG]]

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

== Haber-Bosch Process ==

===Energy Calculations===

E(NH3)= -56.55776873 a.u.

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

E(N2)= -109.52412868 a.u.

E(H2)= -1.17853936 a.u.

3*E(H2)= -3.53561808 a.u.

'''ΔE'''=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u. = '''-146.47849401 kJ mol-1'''

From this we can deduce that the ammonia product is more stable than the gaseous reactants in this reaction:

N2 + 3H2 -> 2NH3

== H2CO Optimisation==

===Data===

'''Molecule:''' H2CO

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -114.50319933 a.u.

'''RMS Gradient:''' 0.00007386 a.u.

'''Point Group:''' CS

'''C-H Bond Length: '''1.11057 Angstroms

'''C=O Bond Length: '''1.20676 Angstroms

'''H-C-H Bond Angle: '''115.219 Degrees

'''H-C=O Bond Angle: '''122.395 Degrees

'''Log file: '''[[File:PDAVIS_H2CO_OPTF_POP.LOG]]

'''Item Table:'''

<pre>
Item Value Threshold Converged?
Maximum Force 0.000197 0.000450 YES
RMS Force 0.000085 0.000300 YES
Maximum Displacement 0.000232 0.001800 YES
RMS Displacement 0.000149 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>H2CO Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_H2CO_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

6 modes, none degenerate:

'''"Umbrella" bend:''' 1200.65 Hz

'''Asymmetric C-H bend:''' 1274.54 Hz

'''Symmetric C-H bend:''' 1554.64 Hz

'''C=O stretch:''' 1845.74 Hz

'''Symmetric C-H stretch:''' 2897.28 Hz

'''Asymmetric C-H stretch:''' 2954.03 Hz

===Charge Distribution===

'''Optimised charge on C atom:''' 0.221

'''Optimised charge on H atoms:''' 0.137

'''Optimised charge on O atom''' -0.494

===Molecular Orbitals===

[[File:PDavis-H2CO-orbital5.png]]

A mixture of the C-H sigma bonding orbitals with the non-bonding sp2 orbitals on the oxygen, with an energy of -0.49430

[[File:PDavis-H2CO-HOMO.png]]

The antibonding equivalent of the above (a mixture of the C-H sigma* orbitals and the non-bonding sp2 orbitals on the oxygen), with an energy of -0.26816 a.u. (HOMO)

[[File:PDavis-H2CO-orbital6.png]]

Sigma bonding orbital between C and O, with an energy of -0.44941 a.u.

[[File:PDavis-H2CO-LUMO.png]]

Pi* antibonding orbital between C and O, the antibonding equivalent of the below orbital with an energy of -0.04309 a.u. (LUMO)

[[File:PDavis-H2CO-pi-onebelowHOMO.png]]

Pi bonding orbital between C and O, with an energy of -0.39919 a.u. (The next highest occupied molecular orbital after the HOMO)

File:PDavis-H2CO-orbital6.png

2016-03-11T14:34:35Z

Pbd15:

File:PDavis-H2CO-orbital5.png

2016-03-11T14:33:42Z

Pbd15:

Rep:Title=Mod:pbd15 complab2

2016-03-10T15:26:13Z

Pbd15:

== NH3 Optimisation==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

'''Item Table:'''

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

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' N2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -109.52412868 a.u.

'''RMS Gradient:''' 0.00000060 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 1.10550 Angstroms

'''Log File:''' [[File:PDAVIS_N2_OPTF_POP.LOG]]

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

===Vibrations===

Frequency: 2457.33 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Log File:''' [[File:PDAVIS_H2_OPTF_POP.LOG]]

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

== Haber-Bosch Process ==

===Energy Calculations===

E(NH3)= -56.55776873 a.u.

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

E(N2)= -109.52412868 a.u.

E(H2)= -1.17853936 a.u.

3*E(H2)= -3.53561808 a.u.

'''ΔE'''=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u. = '''-146.47849401 kJ mol-1'''

From this we can deduce that the ammonia product is more stable than the gaseous reactants in this reaction:

N2 + 3H2 -> 2NH3

== H2CO Optimisation==

===Data===

'''Molecule:''' H2CO

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -114.50319933 a.u.

'''RMS Gradient:''' 0.00007386 a.u.

'''Point Group:''' CS

'''C-H Bond Length: '''1.11057 Angstroms

'''C=O Bond Length: '''1.20676 Angstroms

'''H-C-H Bond Angle: '''115.219 Degrees

'''H-C=O Bond Angle: '''122.395 Degrees

'''Log file: '''[[File:PDAVIS_H2CO_OPTF_POP.LOG]]

'''Item Table:'''

<pre>
Item Value Threshold Converged?
Maximum Force 0.000197 0.000450 YES
RMS Force 0.000085 0.000300 YES
Maximum Displacement 0.000232 0.001800 YES
RMS Displacement 0.000149 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>H2CO Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_H2CO_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

6 modes, none degenerate:

'''"Umbrella" bend:''' 1200.65 Hz

'''Asymmetric C-H bend:''' 1274.54 Hz

'''Symmetric C-H bend:''' 1554.64 Hz

'''C=O stretch:''' 1845.74 Hz

'''Symmetric C-H stretch:''' 2897.28 Hz

'''Asymmetric C-H stretch:''' 2954.03 Hz

===Charge Distribution===

'''Optimised charge on C atom:''' 0.221

'''Optimised charge on H atoms:''' 0.137

'''Optimised charge on O atom''' -0.494

===Molecular Orbitals===

[[File:PDavis-H2CO-deepbonding.png]] orbital3

The lowest energy sigma bonding orbital, with an energy of -1.06085 a.u.

[[File:PDavis-H2CO-deepantibonding.png]] orbital4

The lowest energy sigma anti-bonding orbital, with an energy of -0.63678 a.u.

[[File:PDavis-H2CO-HOMO.png]] orbital8

[[File:PDavis-H2CO-LUMO.png]] orbital9

[[File:PDavis-H2CO-pi-onebelowHOMO.png]] orbital7

1s1
1s1
1s2 2s2 2p2
1s2 2s2 2p4

File:PDavis-H2CO-pi-onebelowHOMO.png

2016-03-10T15:07:46Z

Pbd15:

File:PDavis-H2CO-LUMO.png

2016-03-10T15:07:45Z

Pbd15:

File:PDavis-H2CO-HOMO.png

2016-03-10T15:07:45Z

Pbd15:

File:PDavis-H2CO-deepbonding.png

2016-03-10T15:07:44Z

Pbd15:

File:PDavis-H2CO-deepantibonding.png

2016-03-10T15:07:42Z

Pbd15:

Rep:Title=Mod:pbd15 complab2

2016-03-10T14:36:46Z

Pbd15:

== NH3 Optimisation==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

'''Item Table:'''

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

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' N2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -109.52412868 a.u.

'''RMS Gradient:''' 0.00000060 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 1.10550 Angstroms

'''Log File:''' [[File:PDAVIS_N2_OPTF_POP.LOG]]

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

===Vibrations===

Frequency: 2457.33 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Log File:''' [[File:PDAVIS_H2_OPTF_POP.LOG]]

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

== Haber-Bosch Process ==

===Energy Calculations===

E(NH3)= -56.55776873 a.u.

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

E(N2)= -109.52412868 a.u.

E(H2)= -1.17853936 a.u.

3*E(H2)= -3.53561808 a.u.

'''ΔE'''=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u. = '''-146.47849401 kJ mol-1'''

From this we can deduce that the ammonia product is more stable than the gaseous reactants in this reaction:

N2 + 3H2 -> 2NH3

== H2CO Optimisation==

===Data===

'''Molecule:''' H2CO

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -114.50319933 a.u.

'''RMS Gradient:''' 0.00007386 a.u.

'''Point Group:''' CS

'''C-H Bond Length: '''1.11057 Angstroms

'''C=O Bond Length: '''1.20676 Angstroms

'''H-C-H Bond Angle: '''115.219 Degrees

'''H-C=O Bond Angle: '''122.395 Degrees

'''Log file: '''[[File:PDAVIS_H2CO_OPTF_POP.LOG]]

'''Item Table:'''

<pre>
Item Value Threshold Converged?
Maximum Force 0.000197 0.000450 YES
RMS Force 0.000085 0.000300 YES
Maximum Displacement 0.000232 0.001800 YES
RMS Displacement 0.000149 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>H2CO Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_H2CO_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

6 modes, none degenerate:

'''"Umbrella" bend:''' 1200.65 Hz

'''Asymmetric C-H bend:''' 1274.54 Hz

'''Symmetric C-H bend:''' 1554.64 Hz

'''C=O stretch:''' 1845.74 Hz

'''Symmetric C-H stretch:''' 2897.28 Hz

'''Asymmetric C-H stretch:''' 2954.03 Hz

===Charge Distribution===

'''Optimised charge on C atom:''' 0.221

'''Optimised charge on H atoms:''' 0.137

'''Optimised charge on O atom''' -0.494

Rep:Title=Mod:pbd15 complab2

2016-03-10T14:35:25Z

Pbd15:

== NH3 Optimisation==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

'''Item Table:'''

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

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' N2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -109.52412868 a.u.

'''RMS Gradient:''' 0.00000060 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 1.10550 Angstroms

'''Log File:''' [[File:PDAVIS_N2_OPTF_POP.LOG]]

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

===Vibrations===

Frequency: 2457.33 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Log File:''' [[File:PDAVIS_H2_OPTF_POP.LOG]]

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

== Haber-Bosch Process ==

===Energy Calculations===

E(NH3)= -56.55776873 a.u.

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

E(N2)= -109.52412868 a.u.

E(H2)= -1.17853936 a.u.

3*E(H2)= -3.53561808 a.u.

'''ΔE'''=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u. = '''-146.47849401 kJ mol-1'''

From this we can deduce that the ammonia product is more stable than the gaseous reactants in this reaction:

N2 + 3H2 -> 2NH3

== H2CO Optimisation==

===Data===

'''Molecule:''' H2CO

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -114.50319933 a.u.

'''RMS Gradient:''' 0.00007386 a.u.

'''Point Group:''' CS

'''C-H Bond Length: '''1.11057 Angstroms

'''C=O Bond Length: '''1.20676 Angstroms

'''H-C-H Bond Angle: '''115.219 Degrees

'''H-C=O Bond Angle: '''122.395 Degrees

'''Log file: '''[[File:PDAVIS_H2CO_OPTF_POP.LOG]]

'''Item Table:'''

<pre>
Item Value Threshold Converged?
Maximum Force 0.000197 0.000450 YES
RMS Force 0.000085 0.000300 YES
Maximum Displacement 0.000232 0.001800 YES
RMS Displacement 0.000149 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>H2CO Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_H2CO_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

6 modes, none degenerate:

"Umbrella" bend: 1200.65 Hz

Asymmetric C-H bend: 1274.54 Hz

Symmetric C-H bend: 1554.64 Hz

C=O stretch: 1845.74 Hz

Symmetric C-H stretch: 2897.28 Hz

Asymmetric C-H stretch: 2954.03 Hz

===Charge Distribution===

'''Optimised charge on C atom:''' 0.221

'''Optimised charge on H atoms:''' 0.137

'''Optimised charge on O atom''' -0.494

File:PDAVIS H2CO OPTF POP.LOG

2016-03-10T14:32:34Z

Pbd15:

Rep:Title=Mod:pbd15 complab2

2016-03-07T16:12:49Z

Pbd15: /* Energy Calculations */

Rep:Title=Mod:pbd15 complab2

2016-03-07T16:12:04Z

Pbd15: /* Energy Calculations */

Rep:Title=Mod:pbd15 complab2

2016-03-07T16:09:23Z

Pbd15: /* Energy Calculations */

Rep:Title=Mod:pbd15 complab2

2016-03-07T16:08:51Z

Pbd15:

Rep:Title=Mod:pbd15 complab2

2016-03-07T16:01:09Z

Pbd15: /* NH3 Optimisation 1 */

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:59:55Z

Pbd15: /* NH3 Optimisation 1 */

== NH3 Optimisation 1 ==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

'''Item Table:'''

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

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' N2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -109.52412868 a.u.

'''RMS Gradient:''' 0.00000060 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 1.10550 Angstroms

'''Log File:''' [[File:PDAVIS_N2_OPTF_POP.LOG]]

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

===Vibrations===

Frequency: 2457.33 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Log File:''' [[File:PDAVIS_H2_OPTF_POP.LOG]]

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:58:42Z

Pbd15: /* N2 Optimisation */

== NH3 Optimisation 1 ==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Item Table:'''

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

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' N2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -109.52412868 a.u.

'''RMS Gradient:''' 0.00000060 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 1.10550 Angstroms

'''Log File:''' [[File:PDAVIS_N2_OPTF_POP.LOG]]

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

===Vibrations===

Frequency: 2457.33 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Log File:''' [[File:PDAVIS_H2_OPTF_POP.LOG]]

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:58:11Z

Pbd15:

== NH3 Optimisation 1 ==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Item Table:'''

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

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' N2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -109.52412868 a.u.

'''RMS Gradient:''' 0.00000060 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 1.10550 Angstroms

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

===Vibrations===

Frequency: 2457.33 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Log File:''' [[File:PDAVIS_H2_OPTF_POP.LOG]]

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

File:PDAVIS H2 OPTF POP.LOG

2016-03-07T15:56:55Z

Pbd15:

File:PDAVIS N2 OPTF POP.LOG

2016-03-07T15:56:43Z

Pbd15:

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:56:04Z

Pbd15: /* N2 Optimisation */

== NH3 Optimisation 1 ==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Item Table:'''

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

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' N2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -109.52412868 a.u.

'''RMS Gradient:''' 0.00000060 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 1.10550 Angstroms

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

===Vibrations===

Frequency: 2457.33 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:49:05Z

Pbd15:

== NH3 Optimisation 1 ==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Item Table:'''

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

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:47:49Z

Pbd15:

== NH3 Optimisation 1 ==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Item Table:'''

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

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

===Vibrations===

Frequency: 4465.70 Hz

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:46:45Z

Pbd15: /* H2 Optimisation */

== NH3 Optimisation 1 ==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Item Table:'''

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

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D∞H

'''Bond Length: ''' 0.74279 Angstroms

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:45:02Z

Pbd15:

== NH3 Optimisation 1 ==

===Data===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798 Angstroms

'''Bond Angle: '''105.741 Degrees

'''Item Table:'''

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

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:PDavis_nh3_vibrations_screenshot.png]]

From the 3N-6 rule, we would expect 6 modes.

Modes 2 and 3 and modes 5 and 6 are degenerate.

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

Mode 1 is an 'umbrella' vibration.

Mode 4 is highly symmetric

We would expect to see 4 bands in an IR spectrum of gaseous ammonia

===Charge Distribution===

'''Optimised charge on H atoms:''' 0.375

'''Optimised charge on N atom:''' -1.125

We would expect a slight positive charge on each hydrogen atom, and a negative charge on the nitrogen atom equal to -3 times the charge on each hydrogen, which is what we have here.

== N2 Optimisation ==

== H2 Optimisation ==

===Data===
'''Molecule:''' H2

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -1.17853936 a.u.

'''RMS Gradient:''' 0.00000068 a.u.

'''Point Group:''' D*H

'''Bond Length: ''' 0.74279 Angstroms

'''Item Table:'''
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
</pre>

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:41:49Z

Pbd15:

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:31:48Z

Pbd15: /* Charge Distribution */

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:29:54Z

Pbd15: /* Charge Distribution */

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:29:43Z

Pbd15:

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:21:36Z

Pbd15:

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:12:43Z

Pbd15:

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:10:59Z

Pbd15:

== NH3 Optimisation 1 ==

=== Data ===

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798

'''Bond Angle: '''105.741

'''Item Table:'''

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

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

=== Vibrations ===

[[File:PDavis_nh3_vibrations_screenshot.png]]

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:09:20Z

Pbd15: /* NH3 Optimisation 1 */

== NH3 Optimisation 1 ==

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798

'''Bond Angle: '''105.741

'''Item Table:'''

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

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

'''NH3 Vibrations'''

[[File:PDavis_nh3_vibrations_screenshot.png]]

Rep:Title=Mod:pbd15 complab2

2016-03-07T15:07:52Z

Pbd15:

File:PDavis nh3 vibrations screenshot.png

2016-03-07T15:07:30Z

Pbd15:

Rep:Title=Mod:pbd15 complab2

2016-03-07T14:56:24Z

Pbd15:

Rep:Title=Mod:pbd15 complab2

2016-03-07T14:51:20Z

Pbd15:

== NH3 Optimisation 1 ==

'''Molecule:''' NH3

'''Calculation Method:''' RB3LYP

'''Basis Set:''' 6-31G(d,p)

'''Energy:''' -56.55776873 a.u.

'''RMS Gradient:''' 0.00000485 a.u.

'''Point Group:''' C3V

'''Bond Length: '''1.01798

'''Bond Angle: '''105.741

'''Item Table:'''

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

'''Log file: '''[[File:PDAVIS_NH3_OPTF_POP.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PDAVIS_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

Rep:Title=Mod:pbd15 complab2

2016-03-07T14:49:35Z

Pbd15:

Rep:Title=Mod:pbd15 complab2

2016-03-07T14:49:21Z

Pbd15:

File:PDAVIS NH3 OPTF POP.LOG

2016-03-07T14:47:56Z

Pbd15:

Rep:Title=Mod:pbd15 complab2

2016-03-07T14:41:08Z

Pbd15: /* NH3 Optimisation 1 */

Rep:Title=Mod:pbd15 complab2

2016-03-07T14:36:43Z

Pbd15: /* NH3 Optimisation 1 */

Rep:Title=Mod:pbd15 complab2

2016-03-07T14:34:41Z

Pbd15: /* NH3 Optimisation 1 */