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Wm4617:

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WM4617

2018-03-07T22:39:31Z

Wm4617: /* Charge Analysis */

=='''Ammonia NH3'''==
==='''Detailed Information'''===
N-H Bond Length : 1.01798Å

H-N-H Angle : 105.741°

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP) : -56.55776873a.u.

Point Group : C3V

==='''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 3D Model'''===
<jmol><jmolApplet>
<title>NH3 molecule </title>
<color>black</color>
<size>200</size>
<uploadedFileContents>WM4617_NH3_OPTIMIZATION_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Display Vibrations'''===

[[File:NH3DI.PNG]]

==='''Questions'''===
1. How many modes do you expect from the 3N-6 rule?
No. of Modes = 3*4-6 = 6
2.Which modes are degenerate (ie have the same energy)?
The 2nd and 3rd modes are degenerate, and the 5th and 6th modes are degenerate.
3.Which modes are "bending" vibrations and which are "bond stretch" vibrations?
"Bending" vibrations : 1st,2nd and 3rd modes.
"Bond Stretch" vibrations : 4th,5th and 6th modes.
4.Which mode is highly symmetric?

5.One mode is known as the "umbrella" mode, which one is this?

6.How many bands would you expect to see in an experimental spectrum of gaseous ammonia?
4 bands.
==='''Charge Analysis'''===
1.Charge on N atom : -1.125.

2.Charge on H atom : 0.375.

3.Overall dipole moment magnitude : 1.8466

The expected N charge is negative and H charge is positive, since the electronegativity of N is 3.04, but that of H is 2.20. N is more electronegative than H. N is more tending to attract a shared pair of electrons (or electron density) towards itself.

=='''N2 Molecule'''==
==='''Detailed Information'''===

N2 bond distance = 1.10550 Å

N2 bond angle = 180°

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP): -109.52412868 a.u.

Point Group: D*H

==='''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>

==='''Jmol 3D Model'''===
<jmol><jmolApplet>
<title>N2 molecule </title>
<color>black</color>
<size>200</size>
<uploadedFileContents>WM4617_N2_OPTIMIZATION_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Display Vibrations'''===
[[File:N2DI.PNG]]

=='''H2 Molecule'''==
==='''Detailed Information'''===
N-H Bond Length : 0.74279Å

H-N-H Angle : 180°

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP) : -1.17853936a.u.

Point Group : D*H
==='''Item Table'''===
<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>

==='''Jmol 3D Model'''===
<jmol><jmolApplet>
<title>H2 molecule </title>
<color>black</color>
<size>200</size>
<uploadedFileContents>WM4617_H2_OPTIMIZATION_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Display Vibrations'''===

[[File:H2DI.PNG]]

=='''Reactivity'''==
E(NH3) = -56.55776870 a.u.

2*E(NH3) = -113.1155370 a.u.

E(N2) = -109.52359111 a.u.

E(H2) = -1.17853936 a.u.

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

ΔE = 2*E(NH3)-[E(N2)+3*E(H2)] = -113.1155370+113.05920919 = -0.05632781 a.u.
= (-0.05632781/ 0.0000038)*0.01 kJ/mol = -147.89 kJ/mol

The ammonia product is more stable because the energy difference is negative,
indicating the reaction forms low energy level product from high energy level product by releasing energy.

=='''F2 Molecule'''==

==='''Detailed Information'''===

F2 bond distance = 1.40281 Å

F2 bond angle = 180°

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP) : -199.49825218a.u.

Point Group: D*H

==='''Item Table'''===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000128 0.000450 YES
RMS Force 0.000128 0.000300 YES
Maximum Displacement 0.000156 0.001800 YES
RMS Displacement 0.000221 0.001200 YES
</pre>
==='''Jmol 3D Model'''===
<jmol><jmolApplet>
<title>F2 molecule </title>
<color>black</color>
<size>200</size>
<uploadedFileContents>WM4617_F2_OPTIMIZATION_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Display Vibrations'''===

[[File:F2DI.PNG]]

==='''Charge Analysis'''===
The charges of 2 F atoms in F2 molecule are same.

The overall charge and dipole moment of F2 molecule are zero.

WM4617

2018-03-07T22:39:16Z

Wm4617:

=='''Ammonia NH3'''==
==='''Detailed Information'''===
N-H Bond Length : 1.01798Å

H-N-H Angle : 105.741°

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP) : -56.55776873a.u.

Point Group : C3V

==='''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 3D Model'''===
<jmol><jmolApplet>
<title>NH3 molecule </title>
<color>black</color>
<size>200</size>
<uploadedFileContents>WM4617_NH3_OPTIMIZATION_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Display Vibrations'''===

[[File:NH3DI.PNG]]

==='''Questions'''===
1. How many modes do you expect from the 3N-6 rule?
No. of Modes = 3*4-6 = 6
2.Which modes are degenerate (ie have the same energy)?
The 2nd and 3rd modes are degenerate, and the 5th and 6th modes are degenerate.
3.Which modes are "bending" vibrations and which are "bond stretch" vibrations?
"Bending" vibrations : 1st,2nd and 3rd modes.
"Bond Stretch" vibrations : 4th,5th and 6th modes.
4.Which mode is highly symmetric?

5.One mode is known as the "umbrella" mode, which one is this?

6.How many bands would you expect to see in an experimental spectrum of gaseous ammonia?
4 bands.
==='''Charge Analysis'''===
1.Charge on N atom : -1.125.

2.Charge on H atom : 0.375.

3.Overall dipole moment magnitude : 1.8466

The expected N charge is negative and H charge is positive, since the electronegativity of N is 3.04, but that of H is 2.20. N is more electronegative than H. N is more tending to attract a shared pair of electrons (or electron density) towards itself.

=='''N2 Molecule'''==
==='''Detailed Information'''===

N2 bond distance = 1.10550 Å

N2 bond angle = 180°

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP): -109.52412868 a.u.

Point Group: D*H

==='''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>

==='''Jmol 3D Model'''===
<jmol><jmolApplet>
<title>N2 molecule </title>
<color>black</color>
<size>200</size>
<uploadedFileContents>WM4617_N2_OPTIMIZATION_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Display Vibrations'''===
[[File:N2DI.PNG]]

=='''H2 Molecule'''==
==='''Detailed Information'''===
N-H Bond Length : 0.74279Å

H-N-H Angle : 180°

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP) : -1.17853936a.u.

Point Group : D*H
==='''Item Table'''===
<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>

==='''Jmol 3D Model'''===
<jmol><jmolApplet>
<title>H2 molecule </title>
<color>black</color>
<size>200</size>
<uploadedFileContents>WM4617_H2_OPTIMIZATION_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Display Vibrations'''===

[[File:H2DI.PNG]]

=='''Reactivity'''==
E(NH3) = -56.55776870 a.u.

2*E(NH3) = -113.1155370 a.u.

E(N2) = -109.52359111 a.u.

E(H2) = -1.17853936 a.u.

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

ΔE = 2*E(NH3)-[E(N2)+3*E(H2)] = -113.1155370+113.05920919 = -0.05632781 a.u.
= (-0.05632781/ 0.0000038)*0.01 kJ/mol = -147.89 kJ/mol

The ammonia product is more stable because the energy difference is negative,
indicating the reaction forms low energy level product from high energy level product by releasing energy.

=='''F2 Molecule'''==

==='''Detailed Information'''===

F2 bond distance = 1.40281 Å

F2 bond angle = 180°

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP) : -199.49825218a.u.

Point Group: D*H

==='''Item Table'''===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000128 0.000450 YES
RMS Force 0.000128 0.000300 YES
Maximum Displacement 0.000156 0.001800 YES
RMS Displacement 0.000221 0.001200 YES
</pre>
==='''Jmol 3D Model'''===
<jmol><jmolApplet>
<title>F2 molecule </title>
<color>black</color>
<size>200</size>
<uploadedFileContents>WM4617_F2_OPTIMIZATION_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Display Vibrations'''===

[[File:F2DI.PNG]]

==='''Charge Analysis'''===
The charges of 2 F atoms in F2 molecule are same.
The overall charge and dipole moment of F2 molecule are zero.

File:F2DI.PNG

2018-03-07T22:32:01Z

Wm4617: Wm4617 uploaded a new version of File:F2DI.PNG

File:F2DI.PNG

2018-03-07T22:31:48Z

Wm4617:

WM4617

2018-03-07T22:31:29Z

Wm4617: /* Jmol 3D Model */

=='''Ammonia NH3'''==
==='''Detailed Information'''===
N-H Bond Length : 1.01798Å

H-N-H Angle : 105.741°

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP) : -56.55776873a.u.

Point Group : C3V

==='''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 3D Model'''===
<jmol><jmolApplet>
<title>NH3 molecule </title>
<color>black</color>
<size>200</size>
<uploadedFileContents>WM4617_NH3_OPTIMIZATION_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Display Vibrations'''===

[[File:NH3DI.PNG]]

==='''Questions'''===
1. How many modes do you expect from the 3N-6 rule?
No. of Modes = 3*4-6 = 6
2.Which modes are degenerate (ie have the same energy)?
The 2nd and 3rd modes are degenerate, and the 5th and 6th modes are degenerate.
3.Which modes are "bending" vibrations and which are "bond stretch" vibrations?
"Bending" vibrations : 1st,2nd and 3rd modes.
"Bond Stretch" vibrations : 4th,5th and 6th modes.
4.Which mode is highly symmetric?

5.One mode is known as the "umbrella" mode, which one is this?

6.How many bands would you expect to see in an experimental spectrum of gaseous ammonia?
4 bands.
==='''Charge Analysis'''===
1.Charge on N atom : -1.125.

2.Charge on H atom : 0.375.

The expected N charge is negative and H charge is positive, since the electronegativity of N is 3.04, but that of H is 2.20. N is more electronegative than H. N is more tending to attract a shared pair of electrons (or electron density) towards itself.

=='''N2 Molecule'''==
==='''Detailed Information'''===

N2 bond distance = 1.10550 Å

N2 bond angle = 180°

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP): -109.52412868 a.u.

Point Group: D*H

==='''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>

==='''Jmol 3D Model'''===
<jmol><jmolApplet>
<title>N2 molecule </title>
<color>black</color>
<size>200</size>
<uploadedFileContents>WM4617_N2_OPTIMIZATION_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Display Vibrations'''===
[[File:N2DI.PNG]]

=='''H2 Molecule'''==
==='''Detailed Information'''===
N-H Bond Length : 0.74279Å

H-N-H Angle : 180°

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP) : -1.17853936a.u.

Point Group : D*H
==='''Item Table'''===
<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>

==='''Jmol 3D Model'''===
<jmol><jmolApplet>
<title>H2 molecule </title>
<color>black</color>
<size>200</size>
<uploadedFileContents>WM4617_H2_OPTIMIZATION_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Display Vibrations'''===

[[File:H2DI.PNG]]

=='''Reactivity'''==
E(NH3) = -56.55776870 a.u.

2*E(NH3) = -113.1155370 a.u.

E(N2) = -109.52359111 a.u.

E(H2) = -1.17853936 a.u.

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

ΔE = 2*E(NH3)-[E(N2)+3*E(H2)] = -113.1155370+113.05920919 = -0.05632781 a.u.
= (-0.05632781/ 0.0000038)*0.01 kJ/mol = -147.89 kJ/mol

The ammonia product is more stable because the energy difference is negative,
indicating the reaction forms low energy level product from high energy level product by releasing energy.

=='''F2 Molecule'''==

==='''Detailed Information'''===

F2 bond distance = 1.40281 Å

F2 bond angle = 180°

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP) : -199.49825218a.u.

Point Group: D*H

==='''Item Table'''===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000128 0.000450 YES
RMS Force 0.000128 0.000300 YES
Maximum Displacement 0.000156 0.001800 YES
RMS Displacement 0.000221 0.001200 YES
</pre>
==='''Jmol 3D Model'''===
<jmol><jmolApplet>
<title>F2 molecule </title>
<color>black</color>
<size>200</size>
<uploadedFileContents>WM4617_F2_OPTIMIZATION_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Display Vibrations'''===

[[File:F2DI.PNG]]

2018-03-07T21:03:39Z

Wm4617: