ChemWiki - User contributions [en]

Rep:Mod:HSZ15

2016-02-26T17:43:02Z

Hsz15: /* Choice of small molecule O2 */

== NH3 molecule ==
Molecule: NH3

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -56.44397188 a.u.

RMS gradient: 0.00000485 a.u.

Point Group: C3V

N-H bond distance=1.01798 A

H-N-H 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

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ15PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:HSZ15PHUNT NH3 OPTF POP.LOG]]

[[File:HSZNH3MOVIE.gif]]

Modes from the 3N-6 rule: 6

Degenerate Modes: Mode 2 and 3 Mode 5 and 6

Bending Vibrations: Mode 1,2 and 3

Bond Stretch Vibraions: Mode 4

Highly Symmetric: Mode 1 and 4

Umbrella Mode: Mode 1

Bands in an experimental spectrum of gaseous ammonia: 4

charge on the N-atom: -1.125

charge on the H-atoms: 0.375

== N2 molecule ==
Molecule: NH2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -109.523591111 a.u.

RMS gradient: 0.02473091 a.u.

Point Group: D*H

<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>
Frequency: 2457.33
No negative frequency

== H2 molecule ==
Molecule: H2

Calculation Method: RB3LYP

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

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

RMS gradient: 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>

Frequency: 4465.68
No negative frequency

== The energy for the reaction of haber process ==

E(NH3)=-56.44397188 a.u.

2*E(NH3)=2*(-56.44397188 a.u.)

E(N2)=-109.523591111 a.u.

E(H2)=-1.17853936 a.u.

3*E(H2)=3*(-1.17853936 a.u.)

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=2*(-56.44397188 a.u.)-[-109.523591111 a.u.+3*(-1.17853936 a.u.)]

=0.171265431 a.u

=0.171265431*2625.5

=449.6573890905 kJ/mol

== Choice of small molecule O2 ==
Molecule: O2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -150.25742434 a.u.

RMS gradient: 0.00007502 a.u.

Point Group: D*H

Bond distance: 1.16160 A

<pre>
Item Value Threshold Converged?
Maximum Force 0.000130 0.000450 YES
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ_O2OPTF.LOG</uploadedFileContents>

</jmolApplet></jmol>

[[File:HSZ_O2OPTF.LOG]]

[[File:HSZO2movie1.gif]]

The frequency of O2: 1642.74

Charge on the O atom: 0.000

[[File:HSZMOs1.png]]
This is the 1s AOs of O2,as 1s orbit has only two electrons.

[[File:HSZMOs2.png]]
This is the overlap of the p orbital on two Oxygen atoms
[[File:HSZMOs3.png]]
This is the 3s AOs of O2
[[File:HSZMOs4.png]]
This is the overlap of p orbital on two oxygen atoms
[[File:HSZMOs5.png]]
This is also the overlap of p orbital, as it has nearly same energy as 6a orbital

Rep:Mod:HSZ15

2016-02-26T17:30:06Z

Hsz15: /* Choice of small molecule O2 */

== NH3 molecule ==
Molecule: NH3

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -56.44397188 a.u.

RMS gradient: 0.00000485 a.u.

Point Group: C3V

N-H bond distance=1.01798 A

H-N-H 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

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ15PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:HSZ15PHUNT NH3 OPTF POP.LOG]]

[[File:HSZNH3MOVIE.gif]]

Modes from the 3N-6 rule: 6

Degenerate Modes: Mode 2 and 3 Mode 5 and 6

Bending Vibrations: Mode 1,2 and 3

Bond Stretch Vibraions: Mode 4

Highly Symmetric: Mode 1 and 4

Umbrella Mode: Mode 1

Bands in an experimental spectrum of gaseous ammonia: 4

charge on the N-atom: -1.125

charge on the H-atoms: 0.375

== N2 molecule ==
Molecule: NH2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -109.523591111 a.u.

RMS gradient: 0.02473091 a.u.

Point Group: D*H

<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>
Frequency: 2457.33
No negative frequency

== H2 molecule ==
Molecule: H2

Calculation Method: RB3LYP

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

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

RMS gradient: 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>

Frequency: 4465.68
No negative frequency

== The energy for the reaction of haber process ==

E(NH3)=-56.44397188 a.u.

2*E(NH3)=2*(-56.44397188 a.u.)

E(N2)=-109.523591111 a.u.

E(H2)=-1.17853936 a.u.

3*E(H2)=3*(-1.17853936 a.u.)

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=2*(-56.44397188 a.u.)-[-109.523591111 a.u.+3*(-1.17853936 a.u.)]

=0.171265431 a.u

=0.171265431*2625.5

=449.6573890905 kJ/mol

== Choice of small molecule O2 ==
Molecule: O2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -150.25742434 a.u.

RMS gradient: 0.00007502 a.u.

Point Group: D*H

Bond distance: 1.16160 A

<pre>
Item Value Threshold Converged?
Maximum Force 0.000130 0.000450 YES
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ_O2OPTF.LOG</uploadedFileContents>

</jmolApplet></jmol>

[[File:HSZ_O2OPTF.LOG]]

[[File:HSZO2movie1.gif]]

The frequency of O2: 1642.74

Charge on the O atom: 0.000

[[File:HSZMOs1.png]]

[[File:HSZMOs2.png]]

[[File:HSZMOs3.png]]

[[File:HSZMOs4.png]]

[[File:HSZMOs5.png]]

File:HSZMOs5.png

2016-02-26T17:29:52Z

Hsz15:

File:HSZMOs4.png

2016-02-26T17:28:39Z

Hsz15:

Rep:Mod:HSZ15

2016-02-26T17:18:37Z

Hsz15: /* Choice of small molecule O2 */

File:HSZMOs3.png

2016-02-26T17:18:14Z

Hsz15:

File:HSZMOs2.png

2016-02-26T17:14:18Z

Hsz15:

Rep:Mod:HSZ15

2016-02-26T17:04:44Z

Hsz15: /* Choice of small molecule O2 */

File:HSZMOs1.png

2016-02-26T17:04:13Z

Hsz15:

Rep:Mod:HSZ15

2016-02-26T16:41:04Z

Hsz15: /* NH3 molecule */

File:HSZNH3MOVIE.gif

2016-02-26T16:40:42Z

Hsz15:

Rep:Mod:HSZ15

2016-02-26T16:39:16Z

Hsz15: /* Choice of small molecule O2 */

== NH3 molecule ==
Molecule: NH3

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -56.44397188 a.u.

RMS gradient: 0.00000485 a.u.

Point Group: C3V

N-H bond distance=1.01798 A

H-N-H 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

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ15PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:HSZ15PHUNT NH3 OPTF POP.LOG]]

[[File:HSZDISPLAYVIBRATION.png]]

Modes from the 3N-6 rule: 6

Degenerate Modes: Mode 2 and 3 Mode 5 and 6

Bending Vibrations: Mode 1,2 and 3

Bond Stretch Vibraions: Mode 4

Highly Symmetric: Mode 1 and 4

Umbrella Mode: Mode 1

Bands in an experimental spectrum of gaseous ammonia: 4

charge on the N-atom: -1.125

charge on the H-atoms: 0.375

== N2 molecule ==
Molecule: NH2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -109.523591111 a.u.

RMS gradient: 0.02473091 a.u.

Point Group: D*H

<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>
Frequency: 2457.33
No negative frequency

== H2 molecule ==
Molecule: H2

Calculation Method: RB3LYP

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

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

RMS gradient: 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>

Frequency: 4465.68
No negative frequency

== The energy for the reaction of haber process ==

E(NH3)=-56.44397188 a.u.

2*E(NH3)=2*(-56.44397188 a.u.)

E(N2)=-109.523591111 a.u.

E(H2)=-1.17853936 a.u.

3*E(H2)=3*(-1.17853936 a.u.)

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=2*(-56.44397188 a.u.)-[-109.523591111 a.u.+3*(-1.17853936 a.u.)]

=0.171265431 a.u

=0.171265431*2625.5

=449.6573890905 kJ/mol

== Choice of small molecule O2 ==
Molecule: O2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -150.25742434 a.u.

RMS gradient: 0.00007502 a.u.

Point Group: D*H

Bond distance: 1.16160 A

<pre>
Item Value Threshold Converged?
Maximum Force 0.000130 0.000450 YES
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ_O2OPTF.LOG</uploadedFileContents>

</jmolApplet></jmol>

[[File:HSZ_O2OPTF.LOG]]

[[File:HSZO2movie1.gif]]

The frequency of O2: 1642.74

Charge on the O atom: 0.000

Rep:Mod:HSZ15

2016-02-26T16:33:04Z

Hsz15: /* Choice of small molecule O2 */

== NH3 molecule ==
Molecule: NH3

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -56.44397188 a.u.

RMS gradient: 0.00000485 a.u.

Point Group: C3V

N-H bond distance=1.01798 A

H-N-H 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

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ15PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:HSZ15PHUNT NH3 OPTF POP.LOG]]

[[File:HSZDISPLAYVIBRATION.png]]

Modes from the 3N-6 rule: 6

Degenerate Modes: Mode 2 and 3 Mode 5 and 6

Bending Vibrations: Mode 1,2 and 3

Bond Stretch Vibraions: Mode 4

Highly Symmetric: Mode 1 and 4

Umbrella Mode: Mode 1

Bands in an experimental spectrum of gaseous ammonia: 4

charge on the N-atom: -1.125

charge on the H-atoms: 0.375

== N2 molecule ==
Molecule: NH2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -109.523591111 a.u.

RMS gradient: 0.02473091 a.u.

Point Group: D*H

<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>
Frequency: 2457.33
No negative frequency

== H2 molecule ==
Molecule: H2

Calculation Method: RB3LYP

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

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

RMS gradient: 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>

Frequency: 4465.68
No negative frequency

== The energy for the reaction of haber process ==

E(NH3)=-56.44397188 a.u.

2*E(NH3)=2*(-56.44397188 a.u.)

E(N2)=-109.523591111 a.u.

E(H2)=-1.17853936 a.u.

3*E(H2)=3*(-1.17853936 a.u.)

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=2*(-56.44397188 a.u.)-[-109.523591111 a.u.+3*(-1.17853936 a.u.)]

=0.171265431 a.u

=0.171265431*2625.5

=449.6573890905 kJ/mol

== Choice of small molecule O2 ==
Molecule: O2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -150.25742434 a.u.

RMS gradient: 0.00007502 a.u.

Point Group: D*H

Bond distance: 1.16160 A

<pre>
Item Value Threshold Converged?
Maximum Force 0.000130 0.000450 YES
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ_O2OPTF.LOG</uploadedFileContents>

</jmolApplet></jmol>

[[File:HSZ_O2OPTF.LOG]]

[[File:HSZO2movie1.gif]]

File:HSZO2movie1.gif

2016-02-26T16:32:43Z

Hsz15: Hsz15 uploaded a new version of File:HSZO2movie1.gif

Rep:Mod:HSZ15

2016-02-26T16:31:31Z

Hsz15: /* Choice of small molecule O2 */

== NH3 molecule ==
Molecule: NH3

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -56.44397188 a.u.

RMS gradient: 0.00000485 a.u.

Point Group: C3V

N-H bond distance=1.01798 A

H-N-H 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

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ15PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:HSZ15PHUNT NH3 OPTF POP.LOG]]

[[File:HSZDISPLAYVIBRATION.png]]

Modes from the 3N-6 rule: 6

Degenerate Modes: Mode 2 and 3 Mode 5 and 6

Bending Vibrations: Mode 1,2 and 3

Bond Stretch Vibraions: Mode 4

Highly Symmetric: Mode 1 and 4

Umbrella Mode: Mode 1

Bands in an experimental spectrum of gaseous ammonia: 4

charge on the N-atom: -1.125

charge on the H-atoms: 0.375

== N2 molecule ==
Molecule: NH2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -109.523591111 a.u.

RMS gradient: 0.02473091 a.u.

Point Group: D*H

<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>
Frequency: 2457.33
No negative frequency

== H2 molecule ==
Molecule: H2

Calculation Method: RB3LYP

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

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

RMS gradient: 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>

Frequency: 4465.68
No negative frequency

== The energy for the reaction of haber process ==

E(NH3)=-56.44397188 a.u.

2*E(NH3)=2*(-56.44397188 a.u.)

E(N2)=-109.523591111 a.u.

E(H2)=-1.17853936 a.u.

3*E(H2)=3*(-1.17853936 a.u.)

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=2*(-56.44397188 a.u.)-[-109.523591111 a.u.+3*(-1.17853936 a.u.)]

=0.171265431 a.u

=0.171265431*2625.5

=449.6573890905 kJ/mol

== Choice of small molecule O2 ==
Molecule: O2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -150.25742434 a.u.

RMS gradient: 0.00007502 a.u.

Point Group: D*H

Bond distance: 1.16160 A

<pre>
Item Value Threshold Converged?
Maximum Force 0.000130 0.000450 YES
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ_O2OPTF.LOG</uploadedFileContents>

</jmolApplet></jmol>

[[File:HSZ_O2OPTF.LOG]]

Rep:Mod:HSZ15

2016-02-26T16:31:07Z

Hsz15: /* Choice of small molecule O2 */

== NH3 molecule ==
Molecule: NH3

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -56.44397188 a.u.

RMS gradient: 0.00000485 a.u.

Point Group: C3V

N-H bond distance=1.01798 A

H-N-H 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

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ15PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:HSZ15PHUNT NH3 OPTF POP.LOG]]

[[File:HSZDISPLAYVIBRATION.png]]

Modes from the 3N-6 rule: 6

Degenerate Modes: Mode 2 and 3 Mode 5 and 6

Bending Vibrations: Mode 1,2 and 3

Bond Stretch Vibraions: Mode 4

Highly Symmetric: Mode 1 and 4

Umbrella Mode: Mode 1

Bands in an experimental spectrum of gaseous ammonia: 4

charge on the N-atom: -1.125

charge on the H-atoms: 0.375

== N2 molecule ==
Molecule: NH2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -109.523591111 a.u.

RMS gradient: 0.02473091 a.u.

Point Group: D*H

<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>
Frequency: 2457.33
No negative frequency

== H2 molecule ==
Molecule: H2

Calculation Method: RB3LYP

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

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

RMS gradient: 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>

Frequency: 4465.68
No negative frequency

== The energy for the reaction of haber process ==

E(NH3)=-56.44397188 a.u.

2*E(NH3)=2*(-56.44397188 a.u.)

E(N2)=-109.523591111 a.u.

E(H2)=-1.17853936 a.u.

3*E(H2)=3*(-1.17853936 a.u.)

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=2*(-56.44397188 a.u.)-[-109.523591111 a.u.+3*(-1.17853936 a.u.)]

=0.171265431 a.u

=0.171265431*2625.5

=449.6573890905 kJ/mol

== Choice of small molecule O2 ==
Molecule: O2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -150.25742434 a.u.

RMS gradient: 0.00007502 a.u.

Point Group: D*H

Bond distance: 1.16160 A

<pre>
Item Value Threshold Converged?
Maximum Force 0.000130 0.000450 YES
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ_O2OPTF.LOG</uploadedFileContents>

</jmolApplet></jmol>

[[File:HSZ_O2OPTF.LOG]]

[[File:HSZO2movie1.gif]]

File:HSZO2movie1.gif

2016-02-26T16:30:17Z

Hsz15:

Rep:Mod:HSZ15

2016-02-26T16:28:29Z

Hsz15: /* Choice of small molecule O2 */

== NH3 molecule ==
Molecule: NH3

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -56.44397188 a.u.

RMS gradient: 0.00000485 a.u.

Point Group: C3V

N-H bond distance=1.01798 A

H-N-H 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

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ15PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:HSZ15PHUNT NH3 OPTF POP.LOG]]

[[File:HSZDISPLAYVIBRATION.png]]

Modes from the 3N-6 rule: 6

Degenerate Modes: Mode 2 and 3 Mode 5 and 6

Bending Vibrations: Mode 1,2 and 3

Bond Stretch Vibraions: Mode 4

Highly Symmetric: Mode 1 and 4

Umbrella Mode: Mode 1

Bands in an experimental spectrum of gaseous ammonia: 4

charge on the N-atom: -1.125

charge on the H-atoms: 0.375

== N2 molecule ==
Molecule: NH2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -109.523591111 a.u.

RMS gradient: 0.02473091 a.u.

Point Group: D*H

<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>
Frequency: 2457.33
No negative frequency

== H2 molecule ==
Molecule: H2

Calculation Method: RB3LYP

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

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

RMS gradient: 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>

Frequency: 4465.68
No negative frequency

== The energy for the reaction of haber process ==

E(NH3)=-56.44397188 a.u.

2*E(NH3)=2*(-56.44397188 a.u.)

E(N2)=-109.523591111 a.u.

E(H2)=-1.17853936 a.u.

3*E(H2)=3*(-1.17853936 a.u.)

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=2*(-56.44397188 a.u.)-[-109.523591111 a.u.+3*(-1.17853936 a.u.)]

=0.171265431 a.u

=0.171265431*2625.5

=449.6573890905 kJ/mol

== Choice of small molecule O2 ==
Molecule: O2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -150.25742434 a.u.

RMS gradient: 0.00007502 a.u.

Point Group: D*H

Bond distance: 1.16160 A

<pre>
Item Value Threshold Converged?
Maximum Force 0.000130 0.000450 YES
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ_O2OPTF.LOG</uploadedFileContents>

</jmolApplet></jmol>

[[File:HSZ_O2OPTF.LOG]]

Rep:Mod:HSZ15

2016-02-26T16:26:57Z

Hsz15: /* Choice of small molecule O2 */

== NH3 molecule ==
Molecule: NH3

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -56.44397188 a.u.

RMS gradient: 0.00000485 a.u.

Point Group: C3V

N-H bond distance=1.01798 A

H-N-H 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

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ15PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:HSZ15PHUNT NH3 OPTF POP.LOG]]

[[File:HSZDISPLAYVIBRATION.png]]

Modes from the 3N-6 rule: 6

Degenerate Modes: Mode 2 and 3 Mode 5 and 6

Bending Vibrations: Mode 1,2 and 3

Bond Stretch Vibraions: Mode 4

Highly Symmetric: Mode 1 and 4

Umbrella Mode: Mode 1

Bands in an experimental spectrum of gaseous ammonia: 4

charge on the N-atom: -1.125

charge on the H-atoms: 0.375

== N2 molecule ==
Molecule: NH2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -109.523591111 a.u.

RMS gradient: 0.02473091 a.u.

Point Group: D*H

<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>
Frequency: 2457.33
No negative frequency

== H2 molecule ==
Molecule: H2

Calculation Method: RB3LYP

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

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

RMS gradient: 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>

Frequency: 4465.68
No negative frequency

== The energy for the reaction of haber process ==

E(NH3)=-56.44397188 a.u.

2*E(NH3)=2*(-56.44397188 a.u.)

E(N2)=-109.523591111 a.u.

E(H2)=-1.17853936 a.u.

3*E(H2)=3*(-1.17853936 a.u.)

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=2*(-56.44397188 a.u.)-[-109.523591111 a.u.+3*(-1.17853936 a.u.)]

=0.171265431 a.u

=0.171265431*2625.5

=449.6573890905 kJ/mol

== Choice of small molecule O2 ==
Molecule: O2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -150.25742434 a.u.

RMS gradient: 0.00007502 a.u.

Point Group: D*H

<pre>
Item Value Threshold Converged?
Maximum Force 0.000130 0.000450 YES
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ_O2OPTF.LOG</uploadedFileContents>

</jmolApplet></jmol>

[[File:HSZ_O2OPTF.LOG]]

Rep:Mod:HSZ15

2016-02-26T16:26:37Z

Hsz15: /* Choice of small molecule O2 */

== NH3 molecule ==
Molecule: NH3

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -56.44397188 a.u.

RMS gradient: 0.00000485 a.u.

Point Group: C3V

N-H bond distance=1.01798 A

H-N-H 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

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ15PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:HSZ15PHUNT NH3 OPTF POP.LOG]]

[[File:HSZDISPLAYVIBRATION.png]]

Modes from the 3N-6 rule: 6

Degenerate Modes: Mode 2 and 3 Mode 5 and 6

Bending Vibrations: Mode 1,2 and 3

Bond Stretch Vibraions: Mode 4

Highly Symmetric: Mode 1 and 4

Umbrella Mode: Mode 1

Bands in an experimental spectrum of gaseous ammonia: 4

charge on the N-atom: -1.125

charge on the H-atoms: 0.375

== N2 molecule ==
Molecule: NH2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -109.523591111 a.u.

RMS gradient: 0.02473091 a.u.

Point Group: D*H

<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>
Frequency: 2457.33
No negative frequency

== H2 molecule ==
Molecule: H2

Calculation Method: RB3LYP

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

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

RMS gradient: 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>

Frequency: 4465.68
No negative frequency

== The energy for the reaction of haber process ==

E(NH3)=-56.44397188 a.u.

2*E(NH3)=2*(-56.44397188 a.u.)

E(N2)=-109.523591111 a.u.

E(H2)=-1.17853936 a.u.

3*E(H2)=3*(-1.17853936 a.u.)

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=2*(-56.44397188 a.u.)-[-109.523591111 a.u.+3*(-1.17853936 a.u.)]

=0.171265431 a.u

=0.171265431*2625.5

=449.6573890905 kJ/mol

== Choice of small molecule O2 ==
Molecule: O2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -150.25742434 a.u.

RMS gradient: 0.00007502 a.u.

Point Group: D*H

<pre>
Item Value Threshold Converged?
Maximum Force 0.000130 0.000450 YES
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ_O2OPTF.LOG</uploadedFileContents>

[[File:HSZ_O2OPTF.LOG]]
</jmolApplet></jmol>

Rep:Mod:HSZ15

2016-02-26T16:25:46Z

Hsz15:

== NH3 molecule ==
Molecule: NH3

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -56.44397188 a.u.

RMS gradient: 0.00000485 a.u.

Point Group: C3V

N-H bond distance=1.01798 A

H-N-H 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

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ15PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:HSZ15PHUNT NH3 OPTF POP.LOG]]

[[File:HSZDISPLAYVIBRATION.png]]

Modes from the 3N-6 rule: 6

Degenerate Modes: Mode 2 and 3 Mode 5 and 6

Bending Vibrations: Mode 1,2 and 3

Bond Stretch Vibraions: Mode 4

Highly Symmetric: Mode 1 and 4

Umbrella Mode: Mode 1

Bands in an experimental spectrum of gaseous ammonia: 4

charge on the N-atom: -1.125

charge on the H-atoms: 0.375

== N2 molecule ==
Molecule: NH2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -109.523591111 a.u.

RMS gradient: 0.02473091 a.u.

Point Group: D*H

<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>
Frequency: 2457.33
No negative frequency

== H2 molecule ==
Molecule: H2

Calculation Method: RB3LYP

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

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

RMS gradient: 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>

Frequency: 4465.68
No negative frequency

== The energy for the reaction of haber process ==

E(NH3)=-56.44397188 a.u.

2*E(NH3)=2*(-56.44397188 a.u.)

E(N2)=-109.523591111 a.u.

E(H2)=-1.17853936 a.u.

3*E(H2)=3*(-1.17853936 a.u.)

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=2*(-56.44397188 a.u.)-[-109.523591111 a.u.+3*(-1.17853936 a.u.)]

=0.171265431 a.u

=0.171265431*2625.5

=449.6573890905 kJ/mol

== Choice of small molecule O2 ==
Molecule: O2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -150.25742434 a.u.

RMS gradient: 0.00007502 a.u.

Point Group: D*H

<pre>
Item Value Threshold Converged?
Maximum Force 0.000130 0.000450 YES
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ_O2OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

File:HSZ O2OPTF.LOG

2016-02-26T16:24:50Z

Hsz15:

Rep:Mod:HSZ15

2016-02-26T16:16:29Z

Hsz15: /* Choice of small molecule O2 */

== NH3 molecule ==
Molecule: NH3

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -56.44397188 a.u.

RMS gradient: 0.00000485 a.u.

Point Group: C3V

N-H bond distance=1.01798 A

H-N-H 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

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ15PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:HSZ15PHUNT NH3 OPTF POP.LOG]]

[[File:HSZDISPLAYVIBRATION.png]]

Modes from the 3N-6 rule: 6

Degenerate Modes: Mode 2 and 3 Mode 5 and 6

Bending Vibrations: Mode 1,2 and 3

Bond Stretch Vibraions: Mode 4

Highly Symmetric: Mode 1 and 4

Umbrella Mode: Mode 1

Bands in an experimental spectrum of gaseous ammonia: 4

charge on the N-atom: -1.125

charge on the H-atoms: 0.375

== N2 molecule ==
Molecule: NH2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -109.523591111 a.u.

RMS gradient: 0.02473091 a.u.

Point Group: D*H

<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>
Frequency: 2457.33
No negative frequency

== H2 molecule ==
Molecule: H2

Calculation Method: RB3LYP

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

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

RMS gradient: 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>

Frequency: 4465.68
No negative frequency

== The energy for the reaction of haber process ==

E(NH3)=-56.44397188 a.u.

2*E(NH3)=2*(-56.44397188 a.u.)

E(N2)=-109.523591111 a.u.

E(H2)=-1.17853936 a.u.

3*E(H2)=3*(-1.17853936 a.u.)

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=2*(-56.44397188 a.u.)-[-109.523591111 a.u.+3*(-1.17853936 a.u.)]

=0.171265431 a.u

=0.171265431*2625.5

=449.6573890905 kJ/mol

== Choice of small molecule O2 ==
Molecule: O2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -150.25742434 a.u.

RMS gradient: 0.00007502 a.u.

Point Group: D*H

<pre>
Item Value Threshold Converged?
Maximum Force 0.000130 0.000450 YES
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

Rep:Mod:HSZ15

2016-02-26T16:13:53Z

Hsz15: /* Choice of small molecule O2 */

== NH3 molecule ==
Molecule: NH3

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -56.44397188 a.u.

RMS gradient: 0.00000485 a.u.

Point Group: C3V

N-H bond distance=1.01798 A

H-N-H 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

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ15PHUNT_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:HSZ15PHUNT NH3 OPTF POP.LOG]]

[[File:HSZDISPLAYVIBRATION.png]]

Modes from the 3N-6 rule: 6

Degenerate Modes: Mode 2 and 3 Mode 5 and 6

Bending Vibrations: Mode 1,2 and 3

Bond Stretch Vibraions: Mode 4

Highly Symmetric: Mode 1 and 4

Umbrella Mode: Mode 1

Bands in an experimental spectrum of gaseous ammonia: 4

charge on the N-atom: -1.125

charge on the H-atoms: 0.375

== N2 molecule ==
Molecule: NH2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -109.523591111 a.u.

RMS gradient: 0.02473091 a.u.

Point Group: D*H

<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>
Frequency: 2457.33
No negative frequency

== H2 molecule ==
Molecule: H2

Calculation Method: RB3LYP

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

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

RMS gradient: 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>

Frequency: 4465.68
No negative frequency

== The energy for the reaction of haber process ==

E(NH3)=-56.44397188 a.u.

2*E(NH3)=2*(-56.44397188 a.u.)

E(N2)=-109.523591111 a.u.

E(H2)=-1.17853936 a.u.

3*E(H2)=3*(-1.17853936 a.u.)

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=2*(-56.44397188 a.u.)-[-109.523591111 a.u.+3*(-1.17853936 a.u.)]

=0.171265431 a.u

=0.171265431*2625.5

=449.6573890905 kJ/mol

== Choice of small molecule O2 ==
Molecule: O2

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -150.25742434 a.u.

RMS gradient: 0.00007502 a.u.

Point Group: D*H

Rep:Mod:HSZ15

2016-02-26T15:35:26Z

Hsz15: /* The energy for the reaction of N2 + 3H2 -> 2NH3 */

Rep:Mod:HSZ15

2016-02-25T17:06:16Z

Hsz15: /* The energy for the reaction of N2 + 3H2 -> 2NH3 */

Rep:Mod:HSZ15

2016-02-25T15:55:25Z

Hsz15: /* The energy for the reaction of N2 + 3H2 -> 2NH3 */

Rep:Mod:HSZ15

2016-02-25T15:42:15Z

Hsz15: /* H2 molecule */

Rep:Mod:HSZ15

2016-02-25T15:40:29Z

Hsz15: /* N2 molecule */

Rep:Mod:HSZ15

2016-02-25T15:39:46Z

Hsz15: /* H2 molecule */

Rep:Mod:HSZ15

2016-02-25T15:35:26Z

Hsz15: /* H2 molecule */

Rep:Mod:HSZ15

2016-02-25T15:27:35Z

Hsz15: /* N2 molecule */

Rep:Mod:HSZ15

2016-02-25T15:19:51Z

Hsz15: /* NH3 molecule */

Rep:Mod:HSZ15

2016-02-22T17:22:47Z

Hsz15: /* NH3 molecule */

Rep:Mod:HSZ15

2016-02-22T17:18:52Z

Hsz15: /* NH3 molecule */

Rep:Mod:HSZ15

2016-02-22T17:08:25Z

Hsz15: /* NH3 molecule */

Rep:Mod:HSZ15

2016-02-22T17:00:12Z

Hsz15:

File:HSZDISPLAYVIBRATION.png

2016-02-22T16:49:06Z

Hsz15:

Rep:Mod:HSZ15

2016-02-22T16:35:46Z

Hsz15: /* NH3 molecule */

Rep:Mod:HSZ15

2016-02-22T16:23:12Z

Hsz15: /* NH3 molecule */

File:HSZ15PHUNT NH3 OPTF POP.LOG

2016-02-22T16:21:30Z

Hsz15:

Rep:Mod:HSZ15

2016-02-22T16:16:33Z

Hsz15: /* NH3 molecule */

Rep:Mod:HSZ15

2016-02-22T16:12:27Z

Hsz15:

Rep:Mod:HSZ15

2016-02-22T16:11:58Z

Hsz15: /* NH3 molecule */

[[File:[[File:Example.jpg]][[File:Example.jpg]]]]== NH3 molecule ==
Molecule: NH3

Calculation Method: RB3LYP

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

Final energy E(RB3LYP): -56.44397188 a.u.

RMS gradient: 0.00000485 a.u.

Point Group: C3V

N-H bond distance=1.01798 A

H-N-H 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

</pre>

<pre>
<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HSZ15PHUNT_NH3_OPTF_POP.log</uploadedFileContents>
</jmolApplet></jmol>

File:PHUNT NH3 OPTF POP.LOG

2016-02-22T16:09:27Z

Hsz15:

Rep:Mod:HSZ15

2016-02-22T16:07:48Z

Hsz15: /* NH3 molecule */

Rep:Mod:HSZ15

2016-02-22T15:56:36Z

Hsz15:

Rep:Mod:HSZ15

2016-02-22T15:32:56Z

Hsz15: Created page with "== NH3 molecule == NH3 bond distance=1.30000"

== NH3 molecule ==
NH3 bond distance=1.30000