File:AlexferrePMe3summarytable.png

2018-05-17T15:18:58Z

Af1816:

File:ALEXFERRENME4FREQ2.LOG

2018-05-17T15:15:51Z

Af1816:

2018-05-17T15:01:32Z

Af1816:

Rep:Mod:alexferre

2018-05-17T14:55:09Z

2018-05-17T12:12:46Z

Af1816:

Rep:Mod:alexferre

2018-05-16T16:01:09Z

Af1816:

2018-05-16T13:55:28Z

Af1816:

File:AlexferreBBr3summarytable.png

2018-05-16T13:52:44Z

Af1816:

Rep:Mod:alexferre

2018-05-16T13:50:15Z

Af1816:

== Alexandre Van Bronkhorst Ferreira's 2nd Year Molecular Modelling Wiki Page ==

=== Borane ===
Calculation Method: B3LYP

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

Summary Table:

[[File:AlexferreBH3summarytable2.png]]

Item Table:

<pre>Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000042 0.001800 YES
RMS Displacement 0.000021 0.001200 YES</pre>

Log File:

[[File:ALEXF_BH3_FREQ.LOG]]

Frequency Table:

<pre> Low frequencies --- -14.5183 -14.5142 -10.8197 -0.0006 0.0168 0.3454
Low frequencies --- 1162.9508 1213.1230 1213.1232</pre>

3D Image:

<jmol><jmolApplet>
<script>frame 1.1</script>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ALEXF_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Vibration Data:

{| class="wikitable" border="1"
|+ Vibration Data
! Vibration !! Intensity!! Symmetry !! Type
|-
| 1163 || Strong || Asymmetric || Bending
|-
| 1213 || Weak || Asymmetric || Bending
|-
| 1213 || Weak || Asymmetric || Bending
|-
| 2583 || Not Visible || Symmetric || Stretch
|-
| 2716 || Strong, Broad || Asymmetric || Stretch
|-
| 2716 || Strong, Broad || Asymmetric || Stretch
|-
|}

All vibrations are IR active with the exception of the vibration at 2583 cm^-1. This is a symmetric stretch and thus does not result in a change in dipole moment, making it IR inactive.

Computed IR Spectrum:

[[File:AlexFerreBH3IRspec.png]]

The IR spectrum shown above only has 3 visible peaks, despite BH3 having 6 different vibrational modes. the reason for this is that 2 of the vibrational modes (those at 1213 cm^-1 and 2716 cm^-1) are degenerate and thus appear as one peak on the spectrum, and additionally, one of the vibrational modes is not IR active, as explained above. This leaves 3 visible peaks on the IR spectrum.

MO Diagram of BH3:

[[File:AlexFerreBH3MODiagram.png]]

The MOs computed by the LCAO method clearly resemble the MOs computed by Gaussian, indicating the LCAO theory is an accurate method of predicting MO geometry.

===New Molecule===

Calculation Method:
Basis Set:

Summary Table

Item Table:

Log File:

Frequency Table:

3D Image:

=== Ammonia===

Calculation Method: B3LYP
Basis Set: 6-31G(d,p)

Summary Table:

[[File:AlexferreNH3summarytable.png]]

Item Table:
<pre> Item Value Threshold Converged?
Maximum Force 0.000132 0.000450 YES
RMS Force 0.000069 0.000300 YES
Maximum Displacement 0.000467 0.001800 YES
RMS Displacement 0.000264 0.001200 YES
Predicted change in Energy=-7.939154D-08
Optimization completed.
-- Stationary point found.</pre>

Log File:

[[File:ALEXFNH3FREQ3.LOG]]

Frequency Table:

<pre>Low frequencies --- -0.0022 0.0010 0.0022 40.8897 40.8897 43.8905
Low frequencies --- 1089.0172 1694.0543 1694.0543 </pre>

3D Image:

<jmol><jmolApplet>
<script>frame 1.1</script>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ALEXFNH3FREQ3.LOG</uploadedFileContents>
</jmolApplet></jmol>

E=-56.55777 a.u.

===Ammonia Borane===

Calculation Method: B3LYP
Basis Set: 6-31G(d,p)

Summary Table:

[[File:AlexferreNH3BH3summarytable.png]]

Item Table:

<pre>Item Value Threshold Converged?
Maximum Force 0.000349 0.000450 YES
RMS Force 0.000111 0.000300 YES
Maximum Displacement 0.001345 0.001800 YES
RMS Displacement 0.000449 0.001200 YES
Predicted change in Energy=-5.208288D-07
Optimization completed.
-- Stationary point found.</pre>

Log File:

[[File:ALEXFERRENH3BH3FREQ1.LOG]]

Frequency Table:

<pre>Low frequencies --- -0.0273 -0.0066 -0.0053 10.0706 10.1187 37.8782
Low frequencies --- 265.3000 634.4256 639.2063
</pre>

3D Image:

<jmol><jmolApplet>
<script>frame 1.1</script>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ALEXFERRENH3BH3FREQ1.LOG</uploadedFileContents>
</jmolApplet></jmol>

E= -83.22469 a.u.

=== Ammonia Borane Energy Calculation ===

Energy of borane= -26.61532 a.u. = -69880 kJ/mol

Energy of ammonia= -56.55777 a.u. = -148490 kJ/mol

Energy of ammonia borane= -83.22469 a.u.= -218510 kJ/mol

According to equation: ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]

ΔE= -0.05160 a.u.= -140 kJ/mol

This bond is fairly weak relative to typical covalent bonds. for instance, the N-H bonds found in the same molecule have a bond enthalpy of 391 kJ/mol.

===New Molecule===

Calculation Method:
Basis Set:

Summary Table:

Item Table:

Log File:

Frequency Table:

3D Image:

DSpace Link:

{{DOI|10042/202411}}

Rep:Mod:alexferre

2018-05-15T16:38:30Z

Af1816:

2018-05-15T16:25:54Z

Af1816:

Rep:Mod:alexferre

2018-05-15T16:23:41Z

Af1816:

== Alexandre Van Bronkhorst Ferreira's 2nd Year Molecular Modelling Wiki Page ==

=== Borane ===
Calculation Method: B3LYP

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

Summary Table:

[[File:AlexferreBH3Freqsummarytable.png]]

Item Table:

<pre>Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000042 0.001800 YES
RMS Displacement 0.000021 0.001200 YES</pre>

Log File:

[[File:ALEXF_BH3_FREQ.LOG]]

Frequency Table:

<pre> Low frequencies --- -14.5183 -14.5142 -10.8197 -0.0006 0.0168 0.3454
Low frequencies --- 1162.9508 1213.1230 1213.1232</pre>

3D Image:

<jmol><jmolApplet>
<script>frame 1.1</script>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ALEXF_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Vibration Data:

{| class="wikitable" border="1"
|+ Vibration Data
! Vibration !! Intensity!! Symmetry !! Type
|-
| 1163 || Strong || Asymmetric || Bending
|-
| 1213 || Weak || Asymmetric || Bending
|-
| 1213 || Weak || Asymmetric || Bending
|-
| 2583 || Not Visible || Symmetric || Stretch
|-
| 2716 || Strong, Broad || Asymmetric || Stretch
|-
| 2716 || Strong, Broad || Asymmetric || Stretch
|-
|}

All vibrations are IR active with the exception of the vibration at 2583 cm^-1. This is a symmetric stretch and thus does not result in a change in dipole moment, making it IR inactive.

Computed IR Spectrum:

[[File:AlexFerreBH3IRspec.png]]

The IR spectrum shown above only has 3 visible peaks, despite BH3 having 6 different vibrational modes. the reason for this is that 2 of the vibrational modes (those at 1213 cm^-1 and 2716 cm^-1) are degenerate and thus appear as one peak on the spectrum, and additionally, one of the vibrational modes is not IR active, as explained above. This leaves 3 visible peaks on the IR spectrum.

MO Diagram of BH3:

[[File:AlexFerreBH3MODiagram.png]]

The MOs computed by the LCAO method clearly resemble the MOs computed by Gaussian, indicating the LCAO theory is an accurate method of predicting MO geometry.

===New Molecule===

Calculation Method:
Basis Set:

Summary Table

Item Table:

Log File:

Frequency Table:

3D Image:

=== Ammonia===

Calculation Method: B3LYP
Basis Set: 6-31G(d,p)

Summary Table:

[[File:AlexferreNH3summarytable.png]]

Item Table:
<pre> Item Value Threshold Converged?
Maximum Force 0.000132 0.000450 YES
RMS Force 0.000069 0.000300 YES
Maximum Displacement 0.000467 0.001800 YES
RMS Displacement 0.000264 0.001200 YES
Predicted change in Energy=-7.939154D-08
Optimization completed.
-- Stationary point found.</pre>

Log File:

[[File:ALEXFNH3FREQ3.LOG]]

Frequency Table:

<pre>Low frequencies --- -0.0022 0.0010 0.0022 40.8897 40.8897 43.8905
Low frequencies --- 1089.0172 1694.0543 1694.0543 </pre>

3D Image:

<jmol><jmolApplet>
<script>frame 1.1</script>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ALEXFNH3FREQ3.LOG</uploadedFileContents>
</jmolApplet></jmol>

E=-56.55777 a.u.

===Ammonia Borane===

Calculation Method: B3LYP
Basis Set: 6-31G(d,p)

Summary Table:

[[File:AlexferreNH3BH3summarytable.png]]

Item Table:

<pre>Item Value Threshold Converged?
Maximum Force 0.000349 0.000450 YES
RMS Force 0.000111 0.000300 YES
Maximum Displacement 0.001345 0.001800 YES
RMS Displacement 0.000449 0.001200 YES
Predicted change in Energy=-5.208288D-07
Optimization completed.
-- Stationary point found.</pre>

Log File:

[[File:ALEXFERRENH3BH3FREQ1.LOG]]

Frequency Table:

<pre>Low frequencies --- -0.0273 -0.0066 -0.0053 10.0706 10.1187 37.8782
Low frequencies --- 265.3000 634.4256 639.2063
</pre>

3D Image:

<jmol><jmolApplet>
<script>frame 1.1</script>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ALEXFERRENH3BH3FREQ1.LOG</uploadedFileContents>
</jmolApplet></jmol>

E= -83.22469 a.u.

=== Ammonia Borane Energy Calculation ===

Energy of borane= -56.22913 a.u. = -147630 kJ/mol
Energy of ammonia= --56.55777 a.u. = -148490 kJ/mol
Energy of ammonia borane= -83.22469 a.u.= -218510 kJ/mol

Rep:Mod:alexferre

2018-05-15T16:03:02Z

Af1816:

== Alexandre Van Bronkhorst Ferreira's 2nd Year Molecular Modelling Wiki Page ==

=== Borane ===
Calculation Method: B3LYP

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

Summary Table:

[[File:AlexferreBH3Freqsummarytable.png]]

Item Table:

<pre>Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000042 0.001800 YES
RMS Displacement 0.000021 0.001200 YES</pre>

Log File:

[[File:ALEXF_BH3_FREQ.LOG]]

Frequency Table:

<pre> Low frequencies --- -14.5183 -14.5142 -10.8197 -0.0006 0.0168 0.3454
Low frequencies --- 1162.9508 1213.1230 1213.1232</pre>

3D Image:

<jmol><jmolApplet>
<script>frame 1.1</script>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ALEXF_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Vibration Data:

{| class="wikitable" border="1"
|+ Vibration Data
! Vibration !! Intensity!! Symmetry !! Type
|-
| 1163 || Strong || Asymmetric || Bending
|-
| 1213 || Weak || Asymmetric || Bending
|-
| 1213 || Weak || Asymmetric || Bending
|-
| 2583 || Not Visible || Symmetric || Stretch
|-
| 2716 || Strong, Broad || Asymmetric || Stretch
|-
| 2716 || Strong, Broad || Asymmetric || Stretch
|-
|}

All vibrations are IR active with the exception of the vibration at 2583 cm^-1. This is a symmetric stretch and thus does not result in a change in dipole moment, making it IR inactive.

Computed IR Spectrum:

[[File:AlexFerreBH3IRspec.png]]

The IR spectrum shown above only has 3 visible peaks, despite BH3 having 6 different vibrational modes. the reason for this is that 2 of the vibrational modes (those at 1213 cm^-1 and 2716 cm^-1) are degenerate and thus appear as one peak on the spectrum, and additionally, one of the vibrational modes is not IR active, as explained above. This leaves 3 visible peaks on the IR spectrum.

MO Diagram of BH3:

[[File:AlexFerreBH3MODiagram.png]]

The MOs computed by the LCAO method clearly resemble the MOs computed by Gaussian, indicating the LCAO theory is an accurate method of predicting MO geometry.

===New Molecule===

Calculation Method:
Basis Set:

Summary Table

Item Table:

Log File:

Frequency Table:

3D Image:

=== Ammonia===

Calculation Method: B3LYP
Basis Set: 6-31G(d,p)

Summary Table:

[[File:AlexferreNH3summarytable.png]]

Item Table:
<pre> Item Value Threshold Converged?
Maximum Force 0.000132 0.000450 YES
RMS Force 0.000069 0.000300 YES
Maximum Displacement 0.000467 0.001800 YES
RMS Displacement 0.000264 0.001200 YES
Predicted change in Energy=-7.939154D-08
Optimization completed.
-- Stationary point found.</pre>

Log File:

[[File:ALEXFNH3FREQ3.LOG]]

Frequency Table:

<pre>Low frequencies --- -0.0022 0.0010 0.0022 40.8897 40.8897 43.8905
Low frequencies --- 1089.0172 1694.0543 1694.0543 </pre>

3D Image:

<jmol><jmolApplet>
<script>frame 1.1</script>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ALEXFNH3FREQ3.LOG</uploadedFileContents>
</jmolApplet></jmol>

E=-56.55777 a.u.

===Ammonia Borane===

Calculation Method: B3LYP
Basis Set: 6-31G(d,p)

Summary Table:

[[File:AlexferreNH3BH3summarytable.png]]

Item Table:

<pre>Item Value Threshold Converged?
Maximum Force 0.000349 0.000450 YES
RMS Force 0.000111 0.000300 YES
Maximum Displacement 0.001345 0.001800 YES
RMS Displacement 0.000449 0.001200 YES
Predicted change in Energy=-5.208288D-07
Optimization completed.
-- Stationary point found.</pre>

Log File:

[[File:ALEXFERRENH3BH3FREQ1.LOG]]

Frequency Table:

<pre>Low frequencies --- -0.0273 -0.0066 -0.0053 10.0706 10.1187 37.8782
Low frequencies --- 265.3000 634.4256 639.2063
</pre>

3D Image:

<jmol><jmolApplet>
<script>frame 1.1</script>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ALEXFERRENH3BH3FREQ1.LOG</uploadedFileContents>
</jmolApplet></jmol>

E= 83.22469 a.u.

Rep:Mod:alexferre

2018-05-15T16:00:26Z

Af1816:

== Alexandre Van Bronkhorst Ferreira's 2nd Year Molecular Modelling Wiki Page ==

=== Borane ===
Calculation Method: B3LYP

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

Summary Table:

[[File:AlexferreBH3Freqsummarytable.png]]

Item Table:

<pre>Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000042 0.001800 YES
RMS Displacement 0.000021 0.001200 YES</pre>

Log File:

[[File:ALEXF_BH3_FREQ.LOG]]

Frequency Table:

<pre> Low frequencies --- -14.5183 -14.5142 -10.8197 -0.0006 0.0168 0.3454
Low frequencies --- 1162.9508 1213.1230 1213.1232</pre>

3D Image:

<jmol><jmolApplet>
<script>frame 1.1</script>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ALEXF_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Vibration Data:

{| class="wikitable" border="1"
|+ Vibration Data
! Vibration !! Intensity!! Symmetry !! Type
|-
| 1163 || Strong || Asymmetric || Bending
|-
| 1213 || Weak || Asymmetric || Bending
|-
| 1213 || Weak || Asymmetric || Bending
|-
| 2583 || Not Visible || Symmetric || Stretch
|-
| 2716 || Strong, Broad || Asymmetric || Stretch
|-
| 2716 || Strong, Broad || Asymmetric || Stretch
|-
|}

All vibrations are IR active with the exception of the vibration at 2583 cm^-1. This is a symmetric stretch and thus does not result in a change in dipole moment, making it IR inactive.

Computed IR Spectrum:

[[File:AlexFerreBH3IRspec.png]]

The IR spectrum shown above only has 3 visible peaks, despite BH3 having 6 different vibrational modes. the reason for this is that 2 of the vibrational modes (those at 1213 cm^-1 and 2716 cm^-1) are degenerate and thus appear as one peak on the spectrum, and additionally, one of the vibrational modes is not IR active, as explained above. This leaves 3 visible peaks on the IR spectrum.

MO Diagram of BH3:

[[File:AlexFerreBH3MODiagram.png]]

The MOs computed by the LCAO method clearly resemble the MOs computed by Gaussian, indicating the LCAO theory is an accurate method of predicting MO geometry.

===New Molecule===

Calculation Method:
Basis Set:

Summary Table

Item Table:

Log File:

Frequency Table:

3D Image:

=== Ammonia===

Calculation Method: B3LYP
Basis Set: 6-31G(d,p)

Summary Table:

[[File:AlexferreNH3summarytable.png]]

Item Table:
<pre> Item Value Threshold Converged?
Maximum Force 0.000132 0.000450 YES
RMS Force 0.000069 0.000300 YES
Maximum Displacement 0.000467 0.001800 YES
RMS Displacement 0.000264 0.001200 YES
Predicted change in Energy=-7.939154D-08
Optimization completed.
-- Stationary point found.</pre>

Log File:

[[File:ALEXFNH3FREQ3.LOG]]

Frequency Table:

<pre>Low frequencies --- -0.0022 0.0010 0.0022 40.8897 40.8897 43.8905
Low frequencies --- 1089.0172 1694.0543 1694.0543 </pre>

3D Image:

<jmol><jmolApplet>
<script>frame 1.1</script>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ALEXFNH3FREQ3.LOG</uploadedFileContents>
</jmolApplet></jmol>

E=-56.55777 a.u.

===Ammonia Borane===

Calculation Method: B3LYP
Basis Set: 6-31G(d,p)

Summary Table:

[[File:AlexferreNH3BH3summarytable.png]]

Item Table:

<pre>Item Value Threshold Converged?
Maximum Force 0.000349 0.000450 YES
RMS Force 0.000111 0.000300 YES
Maximum Displacement 0.001345 0.001800 YES
RMS Displacement 0.000449 0.001200 YES
Predicted change in Energy=-5.208288D-07
Optimization completed.
-- Stationary point found.</pre>

Log File:

[[File:ALEXFERRENH3BH3FREQ1.LOG]]

Frequency Table:

<pre>Low frequencies --- -0.0273 -0.0066 -0.0053 10.0706 10.1187 37.8782
Low frequencies --- 265.3000 634.4256 639.2063
</pre>

3D Image:

<jmol><jmolApplet>
<script>frame 1.1</script>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ALEXFERRENH3BH3FREQ1.LOG</uploadedFileContents>
</jmolApplet></jmol>

Rep:Mod:alexferre

2018-05-15T15:58:56Z

2018-05-14T16:38:57Z

Af1816:

File:AlexFerreBH3IRspec.png

2018-05-14T16:37:52Z

Af1816: