ChemWiki - User contributions [en]

MM2

2017-02-24T17:49:30Z

Rr1316:

== NH3 ==

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

calculation method: RB3LYP

point group: C3V

RMS Gradient Norm:0.00000485 a.u

[[Media:NH3-RRAHUL.LOG| the unique file]]

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=-5.986276D-10
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3-RRAHUL.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[ File: display vibrations.png]]

The first is a wagging bending; this is the umbrella mode. The second and third are scissoring bending and degenerate. This is shown by the bending having the same frequency and infrared absorption values. The fourth is a symmetric stretching. The fifth and sixth one are both an asymmetric stretch. there are 4 bands in the IR spectrum.

[[File: charge_of_nh3_2.png]]

The nitrogen is more electronegative than the hydrogen. Hence the negative charge on the nitrogen. The negative charges cancel out the 3 positive charges on the hydrogen this shows it is correct.

==H2==

'''Calculation Method''':RB3LYP

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

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

'''RMS Gradient Norm''':0.00000017 a.u.

[[Media:rrahulH2.LOG| the unique file]]

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
Predicted change in Energy=-1.164081D-13
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>HYDROGEN MOLECULE</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RRAHULH2.LOG</uploadedFileContents>
</jmolApplet></jmol>

Since they are two identical hydrogen molecules there is no net charge.

[[ File:H display vibration.PNG]]

==N2==

'''Calculation Method''':RB3LYP

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

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

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

[[Media:RAHULN2.LOG| the unique file]]

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
Predicted change in Energy=-3.400959D-13
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>NITROGEN MOLECULE</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RAHULN2.LOG</uploadedFileContents>
</jmolApplet></jmol>

Due to the identical nature of the nitrogen atoms each they both have a net charge of zero.
[[File:N2 vibrations.PNG]]

==NH3 enthapy of formation==

E(NH3)=-56.55776873 a.u.

2*E(NH3)=-113.1155374 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)]=-146.47848285 kj/mol

The product is more stable because it is exothermic reaction: energy is released from the reaction. The products are of a lower energy level and so are more stable.

==Chlorine==

'''Calculation Method''': RB3LYP

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

'''RMS Gradient Norm''':0.00002510

[[File:12.PNG]]

2s orbital that do not contribute to bonding.

[[File:15rahul.PNG]]

2p pi bonding

[[File:14.PNG]]

this is another 2p pi bond: this is a degenerate bond to the one above.

[[File:17rahul.PNG]]

this is an antibonding orbital. That is a sigma bond.

[[File:16rahul.PNG]]

this is a antibonding orbital that is degenerate immediately above.

File:16rahul.PNG

2017-02-24T17:47:23Z

Rr1316: Rr1316 uploaded a new version of File:16rahul.PNG

MM2

2017-02-24T17:45:53Z

Rr1316: f

MM2

2017-02-24T17:45:03Z

Rr1316:

== NH3 ==

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

calculation method: RB3LYP

point group: C3V

RMS Gradient Norm:0.00000485 a.u

[[Media:NH3-RRAHUL.LOG| the unique file]]

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=-5.986276D-10
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3-RRAHUL.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[ File: display vibrations.png]]

The first is a wagging bending; this is the umbrella mode. The second and third are scissoring bending and degenerate. This is shown by the bending having the same frequency and infrared absorption values. The fourth is a symmetric stretching. The fifth and sixth one are both an asymmetric stretch. there are 4 bands in the IR spectrum.

[[File: charge_of_nh3_2.png]]

The nitrogen is more electronegative than the hydrogen. Hence the negative charge on the nitrogen. The negative charges cancel out the 3 positive charges on the hydrogen this shows it is correct.

==H2==

'''Calculation Method''':RB3LYP

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

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

'''RMS Gradient Norm''':0.00000017 a.u.

[[Media:rrahulH2.LOG| the unique file]]

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
Predicted change in Energy=-1.164081D-13
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>HYDROGEN MOLECULE</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RRAHULH2.LOG</uploadedFileContents>
</jmolApplet></jmol>

Since they are two identical hydrogen molecules there is no net charge.

[[ File:H display vibration.PNG]]

==N2==

'''Calculation Method''':RB3LYP

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

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

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

[[Media:RAHULN2.LOG| the unique file]]

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
Predicted change in Energy=-3.400959D-13
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>NITROGEN MOLECULE</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RAHULN2.LOG</uploadedFileContents>
</jmolApplet></jmol>

Due to the identical nature of the nitrogen atoms each they both have a net charge of zero.
[[File:N2 vibrations.PNG]]

==NH3 enthapy of formation==

E(NH3)=-56.55776873 a.u.

2*E(NH3)=-113.1155374 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)]=-146.47848285 kj/mol

The product is more stable because it is exothermic reaction: energy is released from the reaction. The products are of a lower energy level and so are more stable.

==Chlorine==

'''Calculation Method''': RB3LYP

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

'''RMS Gradient Norm''':0.00002510

[[File:12.PNG]]

2s orbital that do not contribute to bonding.

[[File:15rahul.PNG]]

2p pi bonding

[[File:14.PNG]]

this is another 2p pi bond: this is a degenerate bond to the one above.

[[17rahul.PNG]]

this is an antibonding orbital. That is a sigma bond.

File:17rahul.PNG

2017-02-24T17:43:20Z

Rr1316: Rr1316 uploaded a new version of File:17rahul.PNG

File:15rahul.PNG

2017-02-24T17:36:40Z

Rr1316: Rr1316 uploaded a new version of File:15rahul.PNG

File:15rahul.PNG

2017-02-24T17:22:21Z

Rr1316:

File:17rahul.PNG

2017-02-24T17:21:23Z

Rr1316:

File:16rahul.PNG

2017-02-24T17:21:04Z

Rr1316:

File:14.PNG

2017-02-24T17:15:09Z

Rr1316: Rr1316 uploaded a new version of File:14.PNG

File:12.PNG

2017-02-24T17:13:15Z

Rr1316:

MM2

2017-02-24T16:39:48Z

Rr1316: /* NH3 enthapy of formation */

MM2

2017-02-24T16:19:24Z

Rr1316: /* NH3 enthapy of formation */

MM2

2017-02-24T16:17:50Z

Rr1316: /* NH3 enthapy of formation */

== NH3 ==

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

calculation method: RB3LYP

point group: C3V

RMS Gradient Norm:0.00000485 a.u

[[Media:NH3-RRAHUL.LOG| the unique file]]

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=-5.986276D-10
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3-RRAHUL.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[ File: display vibrations.png]]

The first is a wagging bending; this is the umbrella mode. The second and third are scissoring bending and degenerate. This is shown by the bending having the same frequency and infrared absorption values. The fourth is a symmetric stretching. The fifth and sixth one are both an asymmetric stretch. there are 4 bands in the IR spectrum.

[[File: charge_of_nh3_2.png]]

The nitrogen is more electronegative than the hydrogen. Hence the negative charge on the nitrogen. The negative charges cancel out the 3 positive charges on the hydrogen this shows it is correct.

==H2==

'''Calculation Method''':RB3LYP

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

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

'''RMS Gradient Norm''':0.00000017 a.u.

[[Media:rrahulH2.LOG| the unique file]]

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
Predicted change in Energy=-1.164081D-13
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>HYDROGEN MOLECULE</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RRAHULH2.LOG</uploadedFileContents>
</jmolApplet></jmol>

Since they are two identical hydrogen molecules there is no net charge.

[[ File:H display vibration.PNG]]

==N2==

'''Calculation Method''':RB3LYP

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

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

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

[[Media:RAHULN2.LOG| the unique file]]

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
Predicted change in Energy=-3.400959D-13
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>NITROGEN MOLECULE</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RAHULN2.LOG</uploadedFileContents>
</jmolApplet></jmol>

Due to the identical nature of the nitrogen atoms each they both have a net charge of zero.
[[File:N2 vibrations.PNG]]

==NH3 enthapy of formation==

E(NH3)=-56.55776873 a.u.

2*E(NH3)=-113.1155374 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)]=-146.47848285 kj/mol

the product is more stable because it is exothermic.

MM2

2017-02-24T16:16:19Z

Rr1316: /* NH3 enthapy of formation */

MM2

2017-02-24T16:15:49Z

Rr1316: /* N2 */

== NH3 ==

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

calculation method: RB3LYP

point group: C3V

RMS Gradient Norm:0.00000485 a.u

[[Media:NH3-RRAHUL.LOG| the unique file]]

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=-5.986276D-10
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3-RRAHUL.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[ File: display vibrations.png]]

The first is a wagging bending; this is the umbrella mode. The second and third are scissoring bending and degenerate. This is shown by the bending having the same frequency and infrared absorption values. The fourth is a symmetric stretching. The fifth and sixth one are both an asymmetric stretch. there are 4 bands in the IR spectrum.

[[File: charge_of_nh3_2.png]]

The nitrogen is more electronegative than the hydrogen. Hence the negative charge on the nitrogen. The negative charges cancel out the 3 positive charges on the hydrogen this shows it is correct.

==H2==

'''Calculation Method''':RB3LYP

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

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

'''RMS Gradient Norm''':0.00000017 a.u.

[[Media:rrahulH2.LOG| the unique file]]

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
Predicted change in Energy=-1.164081D-13
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>HYDROGEN MOLECULE</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RRAHULH2.LOG</uploadedFileContents>
</jmolApplet></jmol>

Since they are two identical hydrogen molecules there is no net charge.

[[ File:H display vibration.PNG]]

==N2==

'''Calculation Method''':RB3LYP

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

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

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

[[Media:RAHULN2.LOG| the unique file]]

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
Predicted change in Energy=-3.400959D-13
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>NITROGEN MOLECULE</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RAHULN2.LOG</uploadedFileContents>
</jmolApplet></jmol>

Due to the identical nature of the nitrogen atoms each they both have a net charge of zero.
[[File:N2 vibrations.PNG]]

==NH3 enthapy of formation==
E(NH3)=-56.55776873 a.u.
2*E(NH3)=-113.1155374 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)]=-146.47848285 kj/mol

MM2

2017-02-24T15:49:10Z

Rr1316: /* N2 */

File:N2 vibrations.PNG

2017-02-24T15:46:34Z

Rr1316: Rr1316 uploaded a new version of File:N2 vibrations.PNG

MM2

2017-02-24T15:44:29Z

Rr1316: /* N2 */

MM2

2017-02-24T15:43:58Z

Rr1316: /* N2 */

MM2

2017-02-24T15:42:37Z

Rr1316: /* N2 */

MM2

2017-02-24T15:40:33Z

Rr1316: /* N2 */

MM2

2017-02-24T15:39:49Z

Rr1316: /* N2 */

File:RAHULN2.LOG

2017-02-24T15:37:57Z

Rr1316:

MM2

2017-02-24T15:36:20Z

Rr1316:

MM2

2017-02-24T15:25:17Z

Rr1316: /* H2 */

MM2

2017-02-24T15:18:57Z

Rr1316: /* H2 */

MM2

2017-02-24T15:17:48Z

Rr1316: /* H2 */

File:H display vibration.PNG

2017-02-24T15:16:13Z

Rr1316:

MM2

2017-02-24T15:11:17Z

Rr1316:

File:RRAHULH2.LOG

2017-02-24T15:07:09Z

Rr1316: Rr1316 uploaded a new version of File:RRAHULH2.LOG

File:RRAHULH2.LOG

2017-02-24T14:52:32Z

Rr1316: Rr1316 uploaded a new version of File:RRAHULH2.LOG

MM2

2017-02-24T14:52:01Z

Rr1316: /* H2 */

File:RRAHULH2.LOG

2017-02-24T14:38:24Z

Rr1316:

MM2

2017-02-24T14:37:39Z

Rr1316: /* H2 */

MM2

2017-02-24T14:36:01Z

Rr1316: /* H2 */

MM2

2017-02-24T14:34:23Z

Rr1316: /* H2 */

MM2

2017-02-24T14:32:14Z

Rr1316: /* NH3 */

MM2

2017-02-24T14:31:41Z

Rr1316: /* H2 */

MM2

2017-02-24T14:10:53Z

Rr1316:

MM2

2017-02-24T14:06:18Z

Rr1316:

MM2

2017-02-24T14:05:08Z

Rr1316:

MM2

2017-02-24T14:00:45Z

Rr1316:

MM2

2017-02-24T13:48:25Z

Rr1316:

MM2

2017-02-24T13:29:52Z

Rr1316:

MM2

2017-02-24T13:27:52Z

Rr1316:

== NH3 ==

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

calculation method: RB3LYP

point group: C3V

RM

S Gradient Norm:0.00000485 a.u

[[Media:NH3-RRAHUL.LOG| the ]]

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=-5.986276D-10
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3-RRAHUL.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[ File: display vibrations.png]]

[[

File: charge_of_nh3_2.png]]

MM2

2017-02-24T11:26:29Z

Rr1316:

== NH3 ==

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

calculation method: RB3LYP

point group: C3V

RMS Gradient Norm:0.00000485 a.u

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=-5.986276D-10
Optimization completed.
-- Stationary point found.

<jmol><jmolApplet>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3-RRAHUL.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[ File: display vibrations.png]]

[[File: charge_of_nh3_2.png]]

MM2

2017-02-24T11:23:30Z

Rr1316:

MM2

2017-02-24T11:21:57Z

Rr1316:

MM2

2017-02-24T11:21:38Z

Rr1316: