ChemWiki - User contributions [en]

Rep:Mod:GJ2118mm2

2019-03-29T16:41:07Z

Gj2118:

== NH3 Molecule ==
=== NH3 Optimisation Results ===

molecule name: Ammonia

calculation method: RB3LYP

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

final energy E(RB3LYP) : -56.55776861

the point group of your molecule : C3V

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AMMONIA-OPTIMISATION.log</uploadedFileContents>
</jmolApplet></jmol>

=== Summary of results from the Items ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000195 0.000450 YES
RMS Force 0.000091 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000343 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond length : 1.01798 atomic units

Angle Between bonds : 105.741o
Charge :
Hydrogen atom : 0.375
Nitrogen Atom : -1.125

{| class="wikitable" border="1"
|+ Vibrations for Ammonia Molecule
! Measured factor !! Reading !! Reading
|-
| '''Wavenumber cm-1''' ||1089.5366 || 1693.9474
|-
|'''Symmetry''' || A1|| E
|-
| '''Intensity''' || 145.3814 || 13.5533
|-
|'''Image''' || images || images
|}

We would expect 6 modes of vibration according to 3N-6 rule.

we would expect to see two bands in a spectrum of gaseous ammonia.

== H2 Molecule ==
=== H2 Optimisation Results ===

molecule name: Hydrogen

calculation method: RB3LYP

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

final energy E(RB3LYP) : -1.1592802

the point group of your molecule : D*H

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HYDROGEN OPTIMISATION.log</uploadedFileContents>
</jmolApplet></jmol>

<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>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 0.6 atomic units

Angle Between bonds : 180o

{| class="wikitable" border="1"
|+ Vibrations for Hydrogen Molecule
! heading !! heading
|-
| '''Wavenumber cm-1''' || 4465.6824
|-
|'''Symmetry''' || SGG
|-
| '''Intensity''' || 0
|-
|'''Image''' || images
|}

== N2 Molecule ==
=== N2 Optimisation Results ===

molecule name: Nitrogen

calculation method: RB3LYP

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

final energy E(RB3LYP) : -109.52412868

the point group of your molecule : D*H

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>username_molecule_1.log</uploadedFileContents>
</jmolApplet></jmol>

<pre>

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>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 1.10550 atomic units

Angle Between bonds : 180o

{| class="wikitable" border="1"
|+ Vibrations for Nitrogen Molecule
! Measured factor !! Reading
|-
| '''Wavenumber cm-1''' || 2457.3283
|-
|'''Symmetry''' || SGG
|-
| '''Intensity''' || 0
|-
|'''Image''' || images
|}

=== '''Haber Bosch Process''' ===

E(NH3)= -56.55776861 a.u
2*E(NH3)= -113.1155372 a.u
E(N2)= -109.52412868 a.u
E(H2)= -1.1592802 a.u
3*E(H2)= −3.4778406 a.u
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= −0.11356792 a.u

ΔE = −298.2 KJ/mol

== CH4 Molecule ==
=== CH4 Optimisation Results ===

molecule name: Methane

calculation method: RB3LYP

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

final energy E(RB3LYP) : -40.52275298

the point group of your molecule : T

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>username_molecule_1.log</uploadedFileContents>
</jmolApplet></jmol>

<pre>

Maximum Force 0.000063 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000179 0.001800 YES
RMS Displacement 0.000095 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 1.07000 atomic units

Angle Between bonds : 109.471o

Charge :

hydrogen : 0.118
carbon : -0.470

{| class="wikitable" border="1"
|+ Vibrations for Methane Molecule
! Measured factor !! Reading
|-
| '''Wavenumber cm-1''' ||1356.2043
|-
|'''Symmetry''' || T1
|-
| '''Intensity''' || 14.1008
|-
|'''Image''' || images
|}

File:AMMONIA-OPTIMISATION.chk

2019-03-29T16:22:09Z

Gj2118:

File:Gj2118+methane.gjf

2019-03-29T16:17:18Z

Gj2118:

File:NITROGEN OPTIMISATION.chk

2019-03-29T16:16:58Z

Gj2118: Gj2118 uploaded a new version of File:NITROGEN OPTIMISATION.chk

Rep:Mod:GJ2118mm2

2019-03-29T16:14:08Z

Gj2118:

== NH3 Molecule ==
=== NH3 Optimisation Results ===

molecule name: Ammonia

calculation method: RB3LYP

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

final energy E(RB3LYP) : -56.55776861

the point group of your molecule : C3V

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>username_molecule_1.log</uploadedFileContents>
</jmolApplet></jmol>

=== Summary of results from the Items ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000195 0.000450 YES
RMS Force 0.000091 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000343 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond length : 1.01798 atomic units

Angle Between bonds : 105.741o
Charge :
Hydrogen atom : 0.375
Nitrogen Atom : -1.125

{| class="wikitable" border="1"
|+ Vibrations for Ammonia Molecule
! Measured factor !! Reading !! Reading
|-
| '''Wavenumber cm-1''' ||1089.5366 || 1693.9474
|-
|'''Symmetry''' || A1|| E
|-
| '''Intensity''' || 145.3814 || 13.5533
|-
|'''Image''' || images || images
|}

You would expect to see 6 modes of vibrations.

== H2 Molecule ==
=== H2 Optimisation Results ===

molecule name: Hydrogen

calculation method: RB3LYP

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

final energy E(RB3LYP) : -1.1592802

the point group of your molecule : D*H

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>username_molecule_1.log</uploadedFileContents>
</jmolApplet></jmol>

<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>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 0.6 atomic units

Angle Between bonds : 180o

{| class="wikitable" border="1"
|+ Vibrations for Ammonia Molecule
! heading !! heading
|-
| '''Wavenumber cm-1''' || 4465.6824
|-
|'''Symmetry''' || SGG
|-
| '''Intensity''' || 0
|-
|'''Image''' || images
|}

== N2 Molecule ==
=== N2 Optimisation Results ===

molecule name: Nitrogen

calculation method: RB3LYP

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

final energy E(RB3LYP) : -109.52412868

the point group of your molecule : D*H

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>username_molecule_1.log</uploadedFileContents>
</jmolApplet></jmol>

<pre>

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>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 1.10550 atomic units

Angle Between bonds : 180o

{| class="wikitable" border="1"
|+ Vibrations for Nitrogen Molecule
! Measured factor !! Reading
|-
| '''Wavenumber cm-1''' || 2457.3283
|-
|'''Symmetry''' || SGG
|-
| '''Intensity''' || 0
|-
|'''Image''' || images
|}

=== '''Haber Bosch Process''' ===

E(NH3)= -56.55776861 a.u
2*E(NH3)= -113.1155372 a.u
E(N2)= -109.52412868 a.u
E(H2)= -1.1592802 a.u
3*E(H2)= −3.4778406 a.u
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= −0.11356792 a.u

ΔE = −298.2 KJ/mol

== CH4 Molecule ==
=== CH4 Optimisation Results ===

molecule name: Methane

calculation method: RB3LYP

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

final energy E(RB3LYP) : -40.52275298

the point group of your molecule : T

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>username_molecule_1.log</uploadedFileContents>
</jmolApplet></jmol>

<pre>

Maximum Force 0.000063 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000179 0.001800 YES
RMS Displacement 0.000095 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 1.07000 atomic units

Angle Between bonds : 109.471o

Charge :

hydrogen : 0.118
carbon : -0.470

{| class="wikitable" border="1"
|+ Vibrations for Methane Molecule
! Measured factor !! Reading
|-
| '''Wavenumber cm-1''' ||1356.2043
|-
|'''Symmetry''' || T1
|-
| '''Intensity''' || 14.1008
|-
|'''Image''' || images
|}

Rep:Mod:GJ2118mm2

2019-03-29T16:12:59Z

Gj2118:

== NH3 Molecule ==
=== NH3 Optimisation Results ===

molecule name: Ammonia

calculation method: RB3LYP

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

final energy E(RB3LYP) : -56.55776861

the point group of your molecule : C3V

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>username_molecule_1.log</uploadedFileContents>
</jmolApplet></jmol>

=== Summary of results from the Items ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000195 0.000450 YES
RMS Force 0.000091 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000343 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond length : 1.01798 atomic units

Angle Between bonds : 105.741o
Charge :
Hydrogen atom : 0.375
Nitrogen Atom : -1.125

{| class="wikitable" border="1"
|+ Vibrations for Ammonia Molecule
! Measured factor !! Reading !! Reading
|-
| '''Wavenumber cm-1''' ||1089.5366 || 1693.9474
|-
|'''Symmetry''' || A1|| E
|-
| '''Intensity''' || 145.3814 || 13.5533
|-
|'''Image''' || images || images
|}

You would expect to see 6 modes of vibrations.

== H2 Molecule ==
=== H2 Optimisation Results ===

molecule name: Hydrogen

calculation method: RB3LYP

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

final energy E(RB3LYP) : -1.1592802

the point group of your molecule : 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>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 0.6 atomic units

Angle Between bonds : 180o

{| class="wikitable" border="1"
|+ Vibrations for Ammonia Molecule
! heading !! heading !! heading
|-
| '''Wavenumber cm-1''' || 4465.6824
|-
|'''Symmetry''' || SGG
|-
| '''Intensity''' || 0
|-
|'''Image''' || images
|}

== N2 Molecule ==
=== N2 Optimisation Results ===

molecule name: Nitrogen

calculation method: RB3LYP

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

final energy E(RB3LYP) : -109.52412868

the point group of your molecule : D*H

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>username_molecule_1.log</uploadedFileContents>
</jmolApplet></jmol>

<pre>

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>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 1.10550 atomic units

Angle Between bonds : 180o

{| class="wikitable" border="1"
|+ Vibrations for Nitrogen Molecule
! Measured factor !! Reading
|-
| '''Wavenumber cm-1''' || 2457.3283
|-
|'''Symmetry''' || SGG
|-
| '''Intensity''' || 0
|-
|'''Image''' || images
|}

=== '''Haber Bosch Process''' ===

E(NH3)= -56.55776861 a.u
2*E(NH3)= -113.1155372 a.u
E(N2)= -109.52412868 a.u
E(H2)= -1.1592802 a.u
3*E(H2)= −3.4778406 a.u
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= −0.11356792 a.u

ΔE = −298.2 KJ/mol

== CH4 Molecule ==
=== CH4 Optimisation Results ===

molecule name: Methane

calculation method: RB3LYP

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

final energy E(RB3LYP) : -40.52275298

the point group of your molecule : T

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>username_molecule_1.log</uploadedFileContents>
</jmolApplet></jmol>

<pre>

Maximum Force 0.000063 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000179 0.001800 YES
RMS Displacement 0.000095 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 1.07000 atomic units

Angle Between bonds : 109.471o

Charge :

hydrogen : 0.118
carbon : -0.470

{| class="wikitable" border="1"
|+ Vibrations for Methane Molecule
! Measured factor !! Reading
|-
| '''Wavenumber cm-1''' ||1356.2043
|-
|'''Symmetry''' || T1
|-
| '''Intensity''' || 14.1008
|-
|'''Image''' || images
|}

Rep:Mod:GJ2118mm2

2019-03-29T16:10:10Z

Gj2118:

== NH3 Molecule ==
=== NH3 Optimisation Results ===

molecule name: Ammonia

calculation method: RB3LYP

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

final energy E(RB3LYP) : -56.55776861

the point group of your molecule : C3V

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>username_molecule_1.log</uploadedFileContents>
</jmolApplet></jmol>

=== Summary of results from the Items ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000195 0.000450 YES
RMS Force 0.000091 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000343 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond length : 1.01798 atomic units

Angle Between bonds : 105.741o
Charge :
Hydrogen atom : 0.375
Nitrogen Atom : -1.125

{| class="wikitable" border="1"
|+ Vibrations for Ammonia Molecule
! Measured factor !! Reading !! Reading
|-
| '''Wavenumber cm-1''' ||1089.5366 || 1693.9474
|-
|'''Symmetry''' || A1|| E
|-
| '''Intensity''' || 145.3814 || 13.5533
|-
|'''Image''' || images || images
|}

You would expect to see 6 modes of vibrations.

== H2 Molecule ==
=== H2 Optimisation Results ===

molecule name: Hydrogen

calculation method: RB3LYP

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

final energy E(RB3LYP) : -1.1592802

the point group of your molecule : 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>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 0.6 atomic units

Angle Between bonds : 180o

{| class="wikitable" border="1"
|+ Vibrations for Ammonia Molecule
! heading !! heading !! heading
|-
| '''Wavenumber cm-1''' || 4465.6824
|-
|'''Symmetry''' || SGG
|-
| '''Intensity''' || 0
|-
|'''Image''' || images
|}

== N2 Molecule ==
=== N2 Optimisation Results ===

molecule name: Nitrogen

calculation method: RB3LYP

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

final energy E(RB3LYP) : -109.52412868

the point group of your molecule : D*H

<pre>

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>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 1.10550 atomic units

Angle Between bonds : 180o

{| class="wikitable" border="1"
|+ Vibrations for Nitrogen Molecule
! Measured factor !! Reading
|-
| '''Wavenumber cm-1''' || 2457.3283
|-
|'''Symmetry''' || SGG
|-
| '''Intensity''' || 0
|-
|'''Image''' || images
|}

=== '''Haber Bosch Process''' ===

E(NH3)= -56.55776861 a.u
2*E(NH3)= -113.1155372 a.u
E(N2)= -109.52412868 a.u
E(H2)= -1.1592802 a.u
3*E(H2)= −3.4778406 a.u
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= −0.11356792 a.u

ΔE = −298.2 KJ/mol

== CH4 Molecule ==
=== CH4 Optimisation Results ===

molecule name: Methane

calculation method: RB3LYP

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

final energy E(RB3LYP) : -40.52275298

the point group of your molecule : T

<pre>

Maximum Force 0.000063 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000179 0.001800 YES
RMS Displacement 0.000095 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 1.07000 atomic units

Angle Between bonds : 109.471o

Charge :

hydrogen : 0.118
carbon : -0.470

{| class="wikitable" border="1"
|+ Vibrations for Methane Molecule
! Measured factor !! Reading
|-
| '''Wavenumber cm-1''' ||1356.2043
|-
|'''Symmetry''' || T1
|-
| '''Intensity''' || 14.1008
|-
|'''Image''' || images
|}

File:NITROGEN OPTIMISATION.chk

2019-03-29T16:08:38Z

Gj2118:

File:HYDROGEN OPTIMISATION.gjf

2019-03-29T16:04:16Z

Gj2118:

Rep:Mod:GJ2118mm2

2019-03-29T15:43:20Z

Gj2118:

== NH3 Molecule ==
=== NH3 Optimisation Results ===

molecule name: Ammonia

calculation method: RB3LYP

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

final energy E(RB3LYP) : -56.55776861

the point group of your molecule : C3V
=== Summary of results from the Items ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000195 0.000450 YES
RMS Force 0.000091 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000343 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond length : 1.01798 atomic units

Angle Between bonds : 105.741o
Charge :
Hydrogen atom : 0.375
Nitrogen Atom : -1.125

{| class="wikitable" border="1"
|+ Vibrations for Ammonia Molecule
! Measured factor !! Reading !! Reading
|-
| '''Wavenumber cm-1''' ||1089.5366 || 1693.9474
|-
|'''Symmetry''' || A1|| E
|-
| '''Intensity''' || 145.3814 || 13.5533
|-
|'''Image''' || images || images
|}

You would expect to see 6 modes of vibrations.

== H2 Molecule ==
=== H2 Optimisation Results ===

molecule name: Hydrogen

calculation method: RB3LYP

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

final energy E(RB3LYP) : -1.1592802

the point group of your molecule : 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>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 0.6 atomic units

Angle Between bonds : 180o

{| class="wikitable" border="1"
|+ Vibrations for Ammonia Molecule
! heading !! heading !! heading
|-
| '''Wavenumber cm-1''' || 4465.6824
|-
|'''Symmetry''' || SGG
|-
| '''Intensity''' || 0
|-
|'''Image''' || images
|}

== N2 Molecule ==
=== N2 Optimisation Results ===

molecule name: Nitrogen

calculation method: RB3LYP

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

final energy E(RB3LYP) : -109.52412868

the point group of your molecule : D*H

<pre>

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>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 1.10550 atomic units

Angle Between bonds : 180o

{| class="wikitable" border="1"
|+ Vibrations for Nitrogen Molecule
! Measured factor !! Reading
|-
| '''Wavenumber cm-1''' || 2457.3283
|-
|'''Symmetry''' || SGG
|-
| '''Intensity''' || 0
|-
|'''Image''' || images
|}

=== '''Haber Bosch Process''' ===

E(NH3)= -56.55776861 a.u
2*E(NH3)= -113.1155372 a.u
E(N2)= -109.52412868 a.u
E(H2)= -1.1592802 a.u
3*E(H2)= −3.4778406 a.u
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= −0.11356792 a.u

ΔE = −298.2 KJ/mol

== CH4 Molecule ==
=== CH4 Optimisation Results ===

molecule name: Methane

calculation method: RB3LYP

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

final energy E(RB3LYP) : -40.52275298

the point group of your molecule : T

<pre>

Maximum Force 0.000063 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000179 0.001800 YES
RMS Displacement 0.000095 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 1.07000 atomic units

Angle Between bonds : 109.471o

Charge :

hydrogen : 0.118
carbon : -0.470

{| class="wikitable" border="1"
|+ Vibrations for Methane Molecule
! Measured factor !! Reading
|-
| '''Wavenumber cm-1''' ||1356.2043
|-
|'''Symmetry''' || T1
|-
| '''Intensity''' || 14.1008
|-
|'''Image''' || images
|}

Rep:Mod:GJ2118mm2

2019-03-29T15:35:02Z

Gj2118:

== NH3 Molecule ==
=== NH3 Optimisation Results ===

molecule name: Ammonia

calculation method: RB3LYP

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

final energy E(RB3LYP) : -56.55776861

the point group of your molecule : C3V
=== Summary of results from the Items ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000195 0.000450 YES
RMS Force 0.000091 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000343 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond length : 1.01798 atomic units

Angle Between bonds : 105.741o
Charge :
Hydrogen atom : 0.375
Nitrogen Atom : -1.125

{| class="wikitable" border="1"
|+ Vibrations for Ammonia Molecule
! heading !! heading !! heading
|-
| '''Wavenumber cm-1''' ||1089.5366 || 1693.9474
|-
|'''Symmetry''' || A1|| E
|-
| '''Intensity''' || 145.3814 || 13.5533
|-
|'''Image''' || images || images
|}

You would expect to see 6 modes of vibrations.

== H2 Molecule ==
=== H2 Optimisation Results ===

molecule name: Hydrogen

calculation method: RB3LYP

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

final energy E(RB3LYP) : -1.1592802

the point group of your molecule : 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>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 0.6 atomic units

Angle Between bonds : 180o

{| class="wikitable" border="1"
|+ Vibrations for Ammonia Molecule
! heading !! heading !! heading
|-
| '''Wavenumber cm-1''' || 4465.6824
|-
|'''Symmetry''' || SGG
|-
| '''Intensity''' || 0
|-
|'''Image''' || images
|}

== N2 Molecule ==
=== N2 Optimisation Results ===

molecule name: Nitrogen

calculation method: RB3LYP

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

final energy E(RB3LYP) : -109.52412868

the point group of your molecule : D*H

<pre>

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>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 1.10550 atomic units

Angle Between bonds : 180o

{| class="wikitable" border="1"
|+ Vibrations for Nitrogen Molecule
! heading !! heading !! heading
|-
| '''Wavenumber cm-1''' || 2457.3283
|-
|'''Symmetry''' || SGG
|-
| '''Intensity''' || 0
|-
|'''Image''' || images
|}

=== '''Haber Bosch Process''' ===

E(NH3)= -56.55776861 a.u
2*E(NH3)= -113.1155372 a.u
E(N2)= -109.52412868 a.u
E(H2)= -1.1592802 a.u
3*E(H2)= −3.4778406 a.u
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= −0.11356792 a.u

ΔE = −298.2 KJ/mol

== CH4 Molecule ==
=== CH4 Optimisation Results ===

molecule name: Methane

calculation method: RB3LYP

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

final energy E(RB3LYP) : -40.52275298

the point group of your molecule : T

<pre>

Maximum Force 0.000063 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000179 0.001800 YES
RMS Displacement 0.000095 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond Length : 1.07000 atomic units

Angle Between bonds : 109.471o

{| class="wikitable" border="1"
|+ Vibrations for Methane Molecule
! heading !! heading !! heading
|-
| '''Wavenumber cm-1''' ||1356.2043
|-
|'''Symmetry''' || T1
|-
| '''Intensity''' || 14.1008
|-
|'''Image''' || images
|}

Rep:Mod:GJ2118mm2

2019-03-27T18:55:40Z

Gj2118:

== NH3 Molecule ==
=== NH3 Optimisation Results ===

molecule name: Ammonia

calculation method: RB3LYP

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

final energy E(RB3LYP) : -56.55776861

the point group of your molecule : C3V
=== Summary of results from the Items ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000195 0.000450 YES
RMS Force 0.000091 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000343 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond length : 1.01798 atomic units

Angle Between bonds : 105.741o

{| class="wikitable" border="1"
|+ Vibrations for Ammonia Molecule
! heading !! heading !! heading
|-
| '''Wavenumber cm-1''' ||1089.5366 || 1693.9474
|-
|'''Symmetry''' || A1|| E
|-
| '''Intensity''' || 145.3814 || 13.5533
|-
|'''Image''' || images || images
|}

REMEMBER QUESTIONS ABOUT THE ammonia.

== H2 Molecule ==
=== H2 Optimisation Results ===

Rep:Mod:GJ2118mm2

2019-03-27T17:48:32Z

Gj2118:

== NH3 Molecule ==
=== NH3 Optimisation Results ===

molecule name: Ammonia

calculation method: RB3LYP

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

final energy E(RB3LYP) : -56.55776861

the point group of your molecule : C3V
=== Summary of results from the Items ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000195 0.000450 YES
RMS Force 0.000091 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000343 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond length : 1.01798 atomic units

Angle Between bonds : 105.741o

table here

Rep:Mod:GJ2118mm2

2019-03-27T17:08:09Z

Gj2118:

== NH3 Molecule ==
=== NH3 Optimisation Results ===

molecule name: Ammonia

calculation method: RB3LYP

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

final energy E(RB3LYP) : -56.55776861

the point group of your molecule : C3V
=== Summary of results from the Items ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000195 0.000450 YES
RMS Force 0.000091 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000343 0.001200 YES

</pre>

=== Further Information on the Molecule ===
These values are optimised Values.

Bond length : 1.01798 atomic units

Angle Between bonds : 105.741

File:JAMONTOAST.LOG

2019-03-27T16:47:04Z

Gj2118:

File:Gj2118nh3.log

2019-03-27T16:04:40Z

Gj2118: Gj2118 uploaded a new version of File:Gj2118nh3.log

File:GJ2118 nh3 optimisation pop.gjf

2019-03-27T16:02:35Z

Gj2118:

File:Gj2118nh3.log

2019-03-27T15:50:13Z

Gj2118:

Rep:Mod:GJ2118mm2

2019-03-26T17:21:31Z

Gj2118:

== NH3 Molecule ==
=== NH3 Optimisation Results ===

molecule name: Ammonia

calculation method: RB3LYP

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

final energy E(RB3LYP) : -56.55776861

the point group of your molecule : C3V
=== Summary of results from the Items ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000195 0.000450 YES
RMS Force 0.000091 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000343 0.001200 YES
<pre/>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>GJ2118_NH3_OPTIMISATION_POP</uploadedFileContents>
</jmolApplet></jmol>

Rep:Mod:GJ2118mm2

2019-03-26T16:54:44Z

Gj2118: Created page with "== NH3 Molecule == === NH3 Optimisation Results === molecule name: Ammonia calculation method: RB3LYP basis set: 6-31G(d,p) final energy E(RB3LYP) : -56.55776861 the poin..."

== NH3 Molecule ==
=== NH3 Optimisation Results ===

molecule name: Ammonia

calculation method: RB3LYP

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

final energy E(RB3LYP) : -56.55776861

the point group of your molecule : C3V
=== Summary of results from the Items ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000195 0.000450 YES
RMS Force 0.000091 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000343 0.001200 YES
<pre/>