View source for Rep:Mod:TPD17 01356675

== NH<sub>3</sub> Optimisation==

Molecule:      Ammonia, NH<sub>3</sub>

Calculation Method:	RB3LYP

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

E(RB3LYP):	-56.55776873	 a.u.

RMS Gradient Norm:	0.00000485	 a.u.

Point Group:	C3V

Bond Length: 1.01798

Bond Angle: 105.741


<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
 Predicted change in Energy=-5.986274D-10
 Optimization completed.
</pre>

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TORIN DE GROOT NH3 OPT 01356675.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[File:TORIN DE GROOT NH3 OPT 01356675.LOG|NH3 Optimisation .log file]]
===NH<sub>3</sub> Vibrations===
[[File:TPD17 NH3 vibrations.png]]
<pre>

How many modes do you expect from the 3N-6 rule? 6
Which modes are degenerate (ie have the same energy)? 2&3 and 5&6
Which modes are "bending" vibrations and which are "bond stretch" vibrations? Bend:1,2,3 Stretch:4,5,6
Which mode is highly symmetric? 4
One mode is known as the "umbrella" mode, which one is this? 1
How many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

Charge on Nitrogen:-1.125
Charge on Hydrogens 0.375
Nitrogen is expected to have a negative charge and the hydrogens are expected to be positive because nitrogen is more electronegative than hydrogen.
</pre>

== N<sub>2</sub> Optimisation==

Molecule:      Nitrogen, N<sub>2</sub>

Calculation Method:	RB3LYP

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

E(RB3LYP):	-109.52412868	 a.u.

RMS Gradient Norm:	0.00000003	 a.u.

Point Group:	D*H

<pre>
       Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
</pre>
===N<sub>2</sub> Vibrations===
Vibrations:1 at 2457.33

<jmol><jmolApplet>
<title>Nitrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>N2OPTTPD17.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[File:N2OPTTPD17.LOG|N2 Optimisation .log file]]

== H<sub>2</sub> Optimisation==

Molecule:      Hydrogen, H<sub>2</sub>

Calculation Method:	RB3LYP

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

E(RB3LYP):	-1.17853936	 a.u.

RMS Gradient Norm:	0.00000017	 a.u.

Point Group:	D*H

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

</pre>
Vibrations:1 at 4465.68
<jmol><jmolApplet>
<title>Hydrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2 OPT TPD17.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[ File:H2 OPT TPD17.LOG|H2 Optimisation .log file]]

== Energy calculation==
<pre>
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)]=-0.05579069999998865 a.u = -146.47849400811018 kJ/mol 
ΔE=-146.48kJ/mol so Ammonia is more stable than its gaseous reactants
</pre>

== HCl analysis==

Molecule:      HCl

Calculation Method:	RB3LYP

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

E(RB3LYP):	-460.80077875	 a.u.

RMS Gradient Norm:	0.00005211	 a.u.

Point Group:	C*V

<pre>
         Item               Value     Threshold  Converged?
 Maximum Force            0.000090     0.000450     YES
 RMS     Force            0.000090     0.000300     YES
 Maximum Displacement     0.000139     0.001800     YES
 RMS     Displacement     0.000197     0.001200     YES
</pre>
1 vibration at 2956.80
Charge on Cl atom:-0.284
Charge on H atom:0.284

<jmol><jmolApplet>
<title>HCl</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HCLTEST OPT TPD17.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[File:HCLTEST OPT TPD17.LOG|HCl Optimisation .log file]]

[[File:TPD17 HCl MO01.png]]

The 1s orbital of the Chlorine atom, a non bonding orbital

[[File:TPD17 HCl MO05.png]]

The 2p<sub>x</sub> orbital of the Chlorine atom, a non bonding orbital

[[File:TPD17 HCl MO06.png]]

The sigma orbital of the hydrogen 1s orbital and the 3s orbital of the Chlorine atom, a bonding orbital

[[File:TPD17 HCl MO07.png]]

The sigma  orbital of the HCl from the 1s orbital from the hydrogen atom and the 3pz orbital from the Chlorine atom, a bonding orbital

[[File:TPD17 HCl MO10.png]]

The sigma star orbital of the HCl, an out of phase combination of the hydrogen 1s orbital and chlorine 3p<sub>z</sub> orbital, an anti-bonding orbital, the LUMO

== Extra molecule CF<sub>4</sub> analysis==
<pre>
Molecule      CF<sub>4</sub>
Calculation Method	RB3LYP
Basis Set	6-31G(d,p)
E(RB3LYP)	-437.47627267	 a.u.
RMS Gradient Norm	0.00004048	 a.u.
Point Group	TD
</pre>
<pre>
         Item               Value     Threshold  Converged?
 Maximum Force            0.000078     0.000450     YES
 RMS     Force            0.000042     0.000300     YES
 Maximum Displacement     0.000133     0.001800     YES
 RMS     Displacement     0.000071     0.001200     YES
</pre>
[[File:TPD17 CF4 OPT.LOG|CF4 Optimisation .log file]]
<jmol><jmolApplet>
<title>tetrafluoromethane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TPD17 CF4 OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[File:CF4 vibrations.png]]

The charge on the chlorine atom is 1.407. The charge on the fluorines is -0.352


One major IR peak,from vibrations 7,8 and 9 one very small one from 4 and 5