='''Small molecules'''=
==BH3 Molecule==

==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:6-31G(d.p)

==='''Summary table'''===
[[File:ZQR_BH3_1.PNG |thumb|left|Summary table of optimised BH3 molecule ]]

==='''Item table'''===
Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000043 0.001800 YES
RMS Displacement 0.000022 0.001200 YES

==='''Frequency log file''' ===

[[Media:ZQR-BH3_FERQ.LOG ]]

==='''Low frequency table'''===

<pre>
Low frequencies --- -14.6858 -14.6818 -11.0436 -0.0009 0.0165 0.3415

Low frequencies --- 1162.9492 1213.1220 1213.1222
</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQR-BH3_FERQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Vibrational spectrum for BH3'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1) || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92
|A2
|Yes
|out-of-plane bend
|-
|1213
|14
|E'
|Yes
|bend
|-
|1213
|14
|E'
|Yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126
|E'
|Yes
|asymmetric stretch
|-
|2716
|126
|E'
|Yes
|asymmetric stretch
|}

==='''IR spectrum of BH3'''===
[[File:BIG IR.PNG |800px|thumb|left|IR spectrum of BH3]]

====Question====
A: There are only three peaks on IR spectrum, which represents mode 1, mode 2 & 3 and mode 5 & 6. Mode 1 is IR active because there is change in dipole moment. Mode 2 and mode 3 are degenerate so they show as one peak. Same for mode 5 and 6 since they are also degenerate. Mode 4 is IR inactive because there is no net change in dipole moment.

==='''MO diagram of BH3'''===

[[File:ZQRMO diagram.png |800px|thumb|left|MO diagram of BH3]]

====Question====
Q1 A:

Q2 A:

==NH3 Molecule==

===Basic Information===

Calculation method:RB3LYP

Basis set:6-31G(d.p)

===Summary table===
[[File:ZQRNh3_freq.PNG |thumb|left|Summary table of optimised frequency NH3 molecule ]]

===Item table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000013 0.001800 YES
RMS Displacement 0.000007 0.001200 YES
</pre>

==='''Frequency log file''' ===

[[Media:ZQR_NH3_1_OPT_FREQ2.LOG]]

===Low frequency table===
<pre>
Low frequencies --- -0.0129 -0.0018 0.0001 7.0724 8.1020 8.1023
Low frequencies --- 1089.3849 1693.9369 1693.9369
</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQR_NH3_1_OPT_FREQ2.LOG</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3 Molecule==

==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:6-31G(d.p)
==='''Summary table'''===

[[File:ZQRNH3BH31.PNG |thumb|left|Summary table of optimised NH3BH3 molecule ]]

==='''Item table'''===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000350 0.000450 YES
RMS Force 0.000112 0.000300 YES
Maximum Displacement 0.001347 0.001800 YES
RMS Displacement 0.000450 0.001200 YES
</pre>

==='''frequency log file'''===
[[Media:ZQRNH3BH3_FREQUENCY.LOG ]]

==='''Low frequency table'''===

<pre>
Low frequencies --- -0.0265 -0.0066 -0.0053 10.4126 10.4592 38.3629
Low frequencies --- 265.3603 634.4262 639.2330

</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQRNH3BH3_FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==NI3 Molecule==
==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:Gen

==='''Summary table'''===
[[File:ZQRNI3ITEM.PNG |thumb|left|Summary table of optimised BH3 molecule ]]

==='''Item table'''===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000096 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000860 0.001800 YES
RMS Displacement 0.000613 0.001200 YES
</pre>

==='''frequency log file'''===
[[Media:23NI3FREQ3.LOG ]]

==='''Low frequency table'''===
<pre>
Low frequencies --- -12.7408 -12.7347 -6.4001 -0.0039 0.0188 0.0622
Low frequencies --- 101.0654 101.0662 147.4490
</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>23NI3FREQ3.LOG</uploadedFileContents>
</jmolApplet></jmol>

='''Mini Projects: Ionic liquids'''=

==[N(CH3)4]+ Molecule==

==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:6-31G(d.p)

==='''Summary table'''===
[[File:ZqrNch34.PNG |thumb|left|Summary table of optimised [N(CH3)4]+ molecule ]]

==='''Item table'''===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000018 0.000300 YES
Maximum Displacement 0.000201 0.001800 YES
RMS Displacement 0.000116 0.001200 YES
</pre>

==='''Frequency log file''' ===

[[Media:ZQROPTNCH34_FREQ1.LOG]]

==='''Low frequency table'''===
<pre>
Low frequencies --- -0.0013 -0.0011 -0.0008 21.4310 21.4310 21.4310
Low frequencies --- 188.2136 292.4076 292.4076

</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQROPTNCH34_FREQ1.LOG</uploadedFileContents>
</jmolApplet></jmol>

==[P(CH3)4]+ Molecule==

==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:6-31G(d.p)

==='''Summary table'''===
[[File:ZqrPch34.PNG |thumb|left|Summary table of optimised [P(CH3)4]+ molecule ]]

==='''Item table'''===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000031 0.000300 YES
Maximum Displacement 0.000507 0.001800 YES
RMS Displacement 0.000448 0.001200 YES
</pre>

==='''Frequency log file''' ===

[[Media:ZQRPCH3411FREQUENCY.LOG ]]

==='''Low frequency table'''===
<pre>
Low frequencies --- -0.0022 0.0013 0.0025 26.7152 26.7152 26.7152
Low frequencies --- 161.3609 195.7728 195.7728
</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>NH3 Jmol</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQRPCH3411FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charge distribution==
[[File:Nnewpch34.PNG |80px|900px|thumb|left|Charge distribution of [P(CH3)4]+ Colour range -0.50 t0 0.50]]
[[File:Nnewnh34.PNG |80px||900px|thumb|centre|Charge distribution of [N(CH3)4]+ Colour range -0.50 t0 0.50 ]]

=='''MOs'''==
[[File:9moos.PNG|thumb|left| No.9 MO ]]
[[File:9MODIAGRAM.png |600px| ]]

[[File:Mo10000.PNG |200px|thumb|left| No.10 MO ]]
[[File:10MODIAGRAMMM.jpg|500px| ]]

[[File:ZQR17MODIAGRAM.PNG|thumb|left| No.17 MO ]]
[[File:MO17DIAGRAM.jpg |500px| ]]

ZQR01333824

2019-05-23T17:20:27Z

Qz3617: /* MOs */

='''Small molecules'''=
==BH3 Molecule==

==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:6-31G(d.p)

==='''Summary table'''===
[[File:ZQR_BH3_1.PNG |thumb|left|Summary table of optimised BH3 molecule ]]

==='''Item table'''===
Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000043 0.001800 YES
RMS Displacement 0.000022 0.001200 YES

==='''Frequency log file''' ===

[[Media:ZQR-BH3_FERQ.LOG ]]

==='''Low frequency table'''===

<pre>
Low frequencies --- -14.6858 -14.6818 -11.0436 -0.0009 0.0165 0.3415

Low frequencies --- 1162.9492 1213.1220 1213.1222
</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQR-BH3_FERQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Vibrational spectrum for BH3'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1) || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92
|A2
|Yes
|out-of-plane bend
|-
|1213
|14
|E'
|Yes
|bend
|-
|1213
|14
|E'
|Yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126
|E'
|Yes
|asymmetric stretch
|-
|2716
|126
|E'
|Yes
|asymmetric stretch
|}

==='''IR spectrum of BH3'''===
[[File:BIG IR.PNG |800px|thumb|left|IR spectrum of BH3]]

====Question====
A: There are only three peaks on IR spectrum, which represents mode 1, mode 2 & 3 and mode 5 & 6. Mode 1 is IR active because there is change in dipole moment. Mode 2 and mode 3 are degenerate so they show as one peak. Same for mode 5 and 6 since they are also degenerate. Mode 4 is IR inactive because there is no net change in dipole moment.

==='''MO diagram of BH3'''===

[[File:ZQRMO diagram.png |800px|thumb|left|MO diagram of BH3]]

====Question====
Q1 A:

Q2 A:

==NH3 Molecule==

===Basic Information===

Calculation method:RB3LYP

Basis set:6-31G(d.p)

===Summary table===
[[File:ZQRNh3_freq.PNG |thumb|left|Summary table of optimised frequency NH3 molecule ]]

===Item table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000013 0.001800 YES
RMS Displacement 0.000007 0.001200 YES
</pre>

==='''Frequency log file''' ===

[[Media:ZQR_NH3_1_OPT_FREQ2.LOG]]

===Low frequency table===
<pre>
Low frequencies --- -0.0129 -0.0018 0.0001 7.0724 8.1020 8.1023
Low frequencies --- 1089.3849 1693.9369 1693.9369
</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQR_NH3_1_OPT_FREQ2.LOG</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3 Molecule==

==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:6-31G(d.p)
==='''Summary table'''===

[[File:ZQRNH3BH31.PNG |thumb|left|Summary table of optimised NH3BH3 molecule ]]

==='''Item table'''===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000350 0.000450 YES
RMS Force 0.000112 0.000300 YES
Maximum Displacement 0.001347 0.001800 YES
RMS Displacement 0.000450 0.001200 YES
</pre>

==='''frequency log file'''===
[[Media:ZQRNH3BH3_FREQUENCY.LOG ]]

==='''Low frequency table'''===

<pre>
Low frequencies --- -0.0265 -0.0066 -0.0053 10.4126 10.4592 38.3629
Low frequencies --- 265.3603 634.4262 639.2330

</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQRNH3BH3_FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==NI3 Molecule==
==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:Gen

==='''Summary table'''===
[[File:ZQRNI3ITEM.PNG |thumb|left|Summary table of optimised BH3 molecule ]]

==='''Item table'''===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000096 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000860 0.001800 YES
RMS Displacement 0.000613 0.001200 YES
</pre>

==='''frequency log file'''===
[[Media:23NI3FREQ3.LOG ]]

==='''Low frequency table'''===
<pre>
Low frequencies --- -12.7408 -12.7347 -6.4001 -0.0039 0.0188 0.0622
Low frequencies --- 101.0654 101.0662 147.4490
</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>23NI3FREQ3.LOG</uploadedFileContents>
</jmolApplet></jmol>

='''Mini Projects: Ionic liquids'''=

==[N(CH3)4]+ Molecule==

==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:6-31G(d.p)

==='''Summary table'''===
[[File:ZqrNch34.PNG |thumb|left|Summary table of optimised [N(CH3)4]+ molecule ]]

==='''Item table'''===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000018 0.000300 YES
Maximum Displacement 0.000201 0.001800 YES
RMS Displacement 0.000116 0.001200 YES
</pre>

==='''Frequency log file''' ===

[[Media:ZQROPTNCH34_FREQ1.LOG]]

==='''Low frequency table'''===
<pre>
Low frequencies --- -0.0013 -0.0011 -0.0008 21.4310 21.4310 21.4310
Low frequencies --- 188.2136 292.4076 292.4076

</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQROPTNCH34_FREQ1.LOG</uploadedFileContents>
</jmolApplet></jmol>

==[P(CH3)4]+ Molecule==

==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:6-31G(d.p)

==='''Summary table'''===
[[File:ZqrPch34.PNG |thumb|left|Summary table of optimised [P(CH3)4]+ molecule ]]

==='''Item table'''===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000031 0.000300 YES
Maximum Displacement 0.000507 0.001800 YES
RMS Displacement 0.000448 0.001200 YES
</pre>

==='''Frequency log file''' ===

[[Media:ZQRPCH3411FREQUENCY.LOG ]]

==='''Low frequency table'''===
<pre>
Low frequencies --- -0.0022 0.0013 0.0025 26.7152 26.7152 26.7152
Low frequencies --- 161.3609 195.7728 195.7728
</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>NH3 Jmol</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQRPCH3411FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charge distribution==
[[File:Nnewpch34.PNG |80px|900px|thumb|left|Charge distribution of [P(CH3)4]+ Colour range -0.50 t0 0.50]]
[[File:Nnewnh34.PNG |80px||900px|thumb|centre|Charge distribution of [N(CH3)4]+ Colour range -0.50 t0 0.50 ]]

=='''MOs'''==
[[File:9moos.PNG|thumb|left| No.9 MO ]]
[[File:9MODIAGRAM.png |600px| ]]

[[File:Mo10000.PNG |200px|thumb|left| No.10 MO ]]
[[File:10MODIAGRAMMM.jpg|500px| ]]

[[File:ZQR17MODIAGRAM.PNG|thumb|left| No.17 MO ]]
[[File:MO17DIAGRAM.jpg |500px| ]]

2019-05-23T17:12:03Z

Qz3617: /* MOs */

='''Small molecules'''=
==BH3 Molecule==

==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:6-31G(d.p)

==='''Summary table'''===
[[File:ZQR_BH3_1.PNG |thumb|left|Summary table of optimised BH3 molecule ]]

==='''Item table'''===
Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000043 0.001800 YES
RMS Displacement 0.000022 0.001200 YES

==='''Frequency log file''' ===

[[Media:ZQR-BH3_FERQ.LOG ]]

==='''Low frequency table'''===

<pre>
Low frequencies --- -14.6858 -14.6818 -11.0436 -0.0009 0.0165 0.3415

Low frequencies --- 1162.9492 1213.1220 1213.1222
</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQR-BH3_FERQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Vibrational spectrum for BH3'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1) || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92
|A2
|Yes
|out-of-plane bend
|-
|1213
|14
|E'
|Yes
|bend
|-
|1213
|14
|E'
|Yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126
|E'
|Yes
|asymmetric stretch
|-
|2716
|126
|E'
|Yes
|asymmetric stretch
|}

==='''IR spectrum of BH3'''===
[[File:BIG IR.PNG |800px|thumb|left|IR spectrum of BH3]]

====Question====
A: There are only three peaks on IR spectrum, which represents mode 1, mode 2 & 3 and mode 5 & 6. Mode 1 is IR active because there is change in dipole moment. Mode 2 and mode 3 are degenerate so they show as one peak. Same for mode 5 and 6 since they are also degenerate. Mode 4 is IR inactive because there is no net change in dipole moment.

==='''MO diagram of BH3'''===

[[File:ZQRMO diagram.png |800px|thumb|left|MO diagram of BH3]]

====Question====
Q1 A:

Q2 A:

==NH3 Molecule==

===Basic Information===

Calculation method:RB3LYP

Basis set:6-31G(d.p)

===Summary table===
[[File:ZQRNh3_freq.PNG |thumb|left|Summary table of optimised frequency NH3 molecule ]]

===Item table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000013 0.001800 YES
RMS Displacement 0.000007 0.001200 YES
</pre>

==='''Frequency log file''' ===

[[Media:ZQR_NH3_1_OPT_FREQ2.LOG]]

===Low frequency table===
<pre>
Low frequencies --- -0.0129 -0.0018 0.0001 7.0724 8.1020 8.1023
Low frequencies --- 1089.3849 1693.9369 1693.9369
</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQR_NH3_1_OPT_FREQ2.LOG</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3 Molecule==

==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:6-31G(d.p)
==='''Summary table'''===

[[File:ZQRNH3BH31.PNG |thumb|left|Summary table of optimised NH3BH3 molecule ]]

==='''Item table'''===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000350 0.000450 YES
RMS Force 0.000112 0.000300 YES
Maximum Displacement 0.001347 0.001800 YES
RMS Displacement 0.000450 0.001200 YES
</pre>

==='''frequency log file'''===
[[Media:ZQRNH3BH3_FREQUENCY.LOG ]]

==='''Low frequency table'''===

<pre>
Low frequencies --- -0.0265 -0.0066 -0.0053 10.4126 10.4592 38.3629
Low frequencies --- 265.3603 634.4262 639.2330

</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQRNH3BH3_FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==NI3 Molecule==
==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:Gen

==='''Summary table'''===
[[File:ZQRNI3ITEM.PNG |thumb|left|Summary table of optimised BH3 molecule ]]

==='''Item table'''===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000096 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000860 0.001800 YES
RMS Displacement 0.000613 0.001200 YES
</pre>

==='''frequency log file'''===
[[Media:23NI3FREQ3.LOG ]]

==='''Low frequency table'''===
<pre>
Low frequencies --- -12.7408 -12.7347 -6.4001 -0.0039 0.0188 0.0622
Low frequencies --- 101.0654 101.0662 147.4490
</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>23NI3FREQ3.LOG</uploadedFileContents>
</jmolApplet></jmol>

='''Mini Projects: Ionic liquids'''=

==[N(CH3)4]+ Molecule==

==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:6-31G(d.p)

==='''Summary table'''===
[[File:ZqrNch34.PNG |thumb|left|Summary table of optimised [N(CH3)4]+ molecule ]]

==='''Item table'''===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000018 0.000300 YES
Maximum Displacement 0.000201 0.001800 YES
RMS Displacement 0.000116 0.001200 YES
</pre>

==='''Frequency log file''' ===

[[Media:ZQROPTNCH34_FREQ1.LOG]]

==='''Low frequency table'''===
<pre>
Low frequencies --- -0.0013 -0.0011 -0.0008 21.4310 21.4310 21.4310
Low frequencies --- 188.2136 292.4076 292.4076

</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQROPTNCH34_FREQ1.LOG</uploadedFileContents>
</jmolApplet></jmol>

==[P(CH3)4]+ Molecule==

==='''Basic Information'''===
Calculation method:RB3LYP

Basis set:6-31G(d.p)

==='''Summary table'''===
[[File:ZqrPch34.PNG |thumb|left|Summary table of optimised [P(CH3)4]+ molecule ]]

==='''Item table'''===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000031 0.000300 YES
Maximum Displacement 0.000507 0.001800 YES
RMS Displacement 0.000448 0.001200 YES
</pre>

==='''Frequency log file''' ===

[[Media:ZQRPCH3411FREQUENCY.LOG ]]

==='''Low frequency table'''===
<pre>
Low frequencies --- -0.0022 0.0013 0.0025 26.7152 26.7152 26.7152
Low frequencies --- 161.3609 195.7728 195.7728
</pre>

==='''J mol file'''===
<jmol><jmolApplet>
<title>NH3 Jmol</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZQRPCH3411FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charge distribution==
[[File:Nnewpch34.PNG |80px|900px|thumb|left|Charge distribution of [P(CH3)4]+ Colour range -0.50 t0 0.50]]
[[File:Nnewnh34.PNG |80px||900px|thumb|centre|Charge distribution of [N(CH3)4]+ Colour range -0.50 t0 0.50 ]]

=='''MOs'''==
[[File:9moos.PNG|thumb|left| No.9 MO ]]
[[File:9MODIAGRAM.png |600px| ]]

[[File:Mo10000.PNG |500px|thumb|left| No.10 MO ]]

[[File:ZQR17MODIAGRAM.PNG|thumb|left| No.17 MO ]]
[[File:MO17DIAGRAM.jpg |500px| ]]