ChemWiki - User contributions [en]

Rep:Mod:KQ1623

2017-03-17T13:35:15Z

Kq16: /* Molecular Orbitals */

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative
[[File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_N2_KQ1623.LOG here]]

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_H2_KQ1623.LOG here]]

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals of N2==

[[File:Mo1 n2 kq1623.png]]

[[File:Mo2 n2 ka1623.png]]

[[File:Mo3 n2 ka1623.png]]

[[File:Mo4 n2 kq1623.png]]
==F2 molecule==

==Information about optimisation==

Bond length of F-F=1.16

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -199.42620785 a.u.

RMS Gradient Norm 0.23253407 a.u.

Point Group D*H
<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
Predicted change in Energy=-1.995025D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4028 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT F2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/4/44/OPT_F2_KQ1623.LOG]]

==Vibrations==

there is only one mode, it is bond stretch vibration

[[File:F2 vib kq1623.png]]

==Molecular Orbitals==

the symmetry of this MO is sigma

[[File:Sigma KQ1623.png]]

the symmetry of this MO is sigma*,it is occupied

[[File:Sigma* KQ1623.png]]

It is unoccupied sigma MO

[[File:Sigma1 KQ1623.png]]

the symmetry of this MO is Pi, it is occupied

[[File:Pi KQ1623.png]]

the symmetry of this MO is Pi*, it is unoccupied

[[File:Pi* KQ1623.png]]

File:Sigma1 KQ1623.png

2017-03-17T13:31:28Z

Kq16:

Rep:Mod:KQ1623

2017-03-17T13:30:19Z

Kq16: /* Molecular Orbitals */

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative
[[File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_N2_KQ1623.LOG here]]

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_H2_KQ1623.LOG here]]

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals of N2==

[[File:Mo1 n2 kq1623.png]]

[[File:Mo2 n2 ka1623.png]]

[[File:Mo3 n2 ka1623.png]]

[[File:Mo4 n2 kq1623.png]]
==F2 molecule==

==Information about optimisation==

Bond length of F-F=1.16

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -199.42620785 a.u.

RMS Gradient Norm 0.23253407 a.u.

Point Group D*H
<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
Predicted change in Energy=-1.995025D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4028 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT F2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/4/44/OPT_F2_KQ1623.LOG]]

==Vibrations==

there is only one mode, it is bond stretch vibration

[[File:F2 vib kq1623.png]]

==Molecular Orbitals==

the symmetry of this MO is sigma

[[File:Sigma KQ1623.png]]

the symmetry of this MO is sigma*,it is occupied

[[File:Sigma* KQ1623.png]]

the symmetry of this MO is Pi, it is occupied

[[File:Pi KQ1623.png]]

the symmetry of this MO is Pi*, it is unoccupied

[[File:Pi* KQ1623.png]]

Rep:Mod:KQ1623

2017-03-17T13:29:26Z

Kq16: /* Molecular Orbitals */

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative
[[File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_N2_KQ1623.LOG here]]

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_H2_KQ1623.LOG here]]

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals of N2==

[[File:Mo1 n2 kq1623.png]]

[[File:Mo2 n2 ka1623.png]]

[[File:Mo3 n2 ka1623.png]]

[[File:Mo4 n2 kq1623.png]]
==F2 molecule==

==Information about optimisation==

Bond length of F-F=1.16

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -199.42620785 a.u.

RMS Gradient Norm 0.23253407 a.u.

Point Group D*H
<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
Predicted change in Energy=-1.995025D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4028 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT F2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/4/44/OPT_F2_KQ1623.LOG]]

==Vibrations==

there is only one mode, it is bond stretch vibration

[[File:F2 vib kq1623.png]]

==Molecular Orbitals==

the symmetry of this MO is sigma

[[File:Sigma KQ1623.png]]

the symmetry of this MO is sigma*,it is occupied

[[File:Sigma* KQ1623.png]]

the symmetry of this MO is Pi

[[File:Pi KQ1623.png]]

the symmetry of this MO is Pi*, it is unoccupied

[[File:Pi* KQ1623.png]]

Rep:Mod:KQ1623

2017-03-17T13:26:05Z

Kq16: /* Molecular Orbitals */

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative
[[File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_N2_KQ1623.LOG here]]

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_H2_KQ1623.LOG here]]

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals of N2==

[[File:Mo1 n2 kq1623.png]]

[[File:Mo2 n2 ka1623.png]]

[[File:Mo3 n2 ka1623.png]]

[[File:Mo4 n2 kq1623.png]]
==F2 molecule==

==Information about optimisation==

Bond length of F-F=1.16

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -199.42620785 a.u.

RMS Gradient Norm 0.23253407 a.u.

Point Group D*H
<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
Predicted change in Energy=-1.995025D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4028 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT F2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/4/44/OPT_F2_KQ1623.LOG]]

==Vibrations==

there is only one mode, it is bond stretch vibration

[[File:F2 vib kq1623.png]]

==Molecular Orbitals==

the symmetry of this MO is sigma

[[File:Sigma KQ1623.png]]

the symmetry of this MO is sigma*

[[File:Sigma* KQ1623.png]]

the symmetry of this MO is Pi

[[File:Pi KQ1623.png]]

the symmetry of this MO is Pi*

[[File:Pi* KQ1623.png]]

Rep:Mod:KQ1623

2017-03-17T13:25:28Z

Kq16: /* Molecular Orbitals */

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative
[[File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_N2_KQ1623.LOG here]]

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_H2_KQ1623.LOG here]]

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals of N2==

[[File:Mo1 n2 kq1623.png]]

[[File:Mo2 n2 ka1623.png]]

[[File:Mo3 n2 ka1623.png]]

[[File:Mo4 n2 kq1623.png]]
==F2 molecule==

==Information about optimisation==

Bond length of F-F=1.16

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -199.42620785 a.u.

RMS Gradient Norm 0.23253407 a.u.

Point Group D*H
<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
Predicted change in Energy=-1.995025D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4028 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT F2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/4/44/OPT_F2_KQ1623.LOG]]

==Vibrations==

there is only one mode, it is bond stretch vibration

[[File:F2 vib kq1623.png]]

==Molecular Orbitals==

the symmetry of this MO is sigma

[[File:Sigma KQ1623.png]]

the symmetry of this MO is sigma*

[[File:Sigma*KQ1623.png]]

the symmetry of this MO is Pi

[[File:Pi KQ1623.png]]

the symmetry of this MO is Pi*

[[File:Pi*KQ1623.png]]

File:Pi* KQ1623.png

2017-03-17T13:15:14Z

Kq16: Kq16 uploaded a new version of File:Pi* KQ1623.png

File:Pi* KQ1623.png

2017-03-17T13:14:21Z

Kq16:

File:Pi KQ1623.png

2017-03-17T13:11:53Z

Kq16: Kq16 uploaded a new version of File:Pi KQ1623.png

File:Pi KQ1623.png

2017-03-17T13:09:47Z

Kq16:

File:Sigma* KQ1623.png

2017-03-17T13:05:28Z

Kq16:

File:Sigma KQ1623.png

2017-03-17T12:58:30Z

Kq16:

Rep:Mod:KQ1623

2017-03-17T12:57:26Z

Kq16:

Rep:Mod:KQ1623

2017-03-17T11:48:36Z

Kq16:

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative
[[File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_N2_KQ1623.LOG here]]

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_H2_KQ1623.LOG here]]

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

[[File:Mo1 n2 kq1623.png]]

[[File:Mo2 n2 ka1623.png]]

[[File:Mo23n2 ka1623.png]]

[[File:Mo4 n2 kq1623.png]]
==F2 molecule==

==Information about optimisation==

Bond length of F-F=1.16

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -199.42620785 a.u.

RMS Gradient Norm 0.23253407 a.u.

Point Group D*H
<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
Predicted change in Energy=-1.995025D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4028 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT F2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/4/44/OPT_F2_KQ1623.LOG]]

==Vibrations==

there is only one mode, it is bond stretch vibration

[[File:F2 vib kq1623.png]]

==Molecular Orbitals==

Rep:Mod:KQ1623

2017-03-17T11:44:21Z

Kq16:

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative
[[File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations NH3 KQ1623.png]]
==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/d/db/OPT_N2_KQ1623.LOG]]

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/d/db/OPT_N2_KQ1623.LOG]]

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

[[File:Mo1 n2 kq1623.png]]

[[File:Mo2 n2 ka1623.png]]

[[File:Mo3 n2 ka1623.png]]

[[File:Mo4 n2 kq1623.png]]
==F2 molecule==

==Information about optimisation==

Bond length of F-F=

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -199.42620785 a.u.

RMS Gradient Norm 0.23253407 a.u.

Point Group D*H
<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
Predicted change in Energy=-1.995025D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4028 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT F2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/index.php?title=File:OPT_F2_KQ1623.LOG]]

==Vibrations==

there is only one mode, it is bond stretch vibration

[[File:F2 vib kq1623.png]]

==Molecular Orbitals==

Rep:Mod:KQ1623

2017-03-17T11:42:57Z

Kq16:

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative
[[File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations NH3 KQ1623.png]]
==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/d/db/OPT_N2_KQ1623.LOG]]

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/d/db/OPT_N2_KQ1623.LOG]]

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

[[File:Mo1 n2 kq1623.png]]

[[File:Mo2 n2 kq1623.png]]

[[File:Mo3 n2 kq1623.png]]

[[File:Mo4 n2 kq1623.png]]
==F2 molecule==

==Information about optimisation==

Bond length of F-F=

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -199.42620785 a.u.

RMS Gradient Norm 0.23253407 a.u.

Point Group D*H
<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
Predicted change in Energy=-1.995025D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4028 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT F2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/index.php?title=File:OPT_F2_KQ1623.LOG]]

==Vibrations==

there is only one mode, it is bond stretch vibration

[[File:F2 vib kq1623.png]]

==Molecular Orbitals==

File:Mo4 n2 kq1623.png

2017-03-17T11:32:01Z

Kq16:

File:Mo3 n2 ka1623.png

2017-03-17T11:31:31Z

Kq16:

File:Mo2 n2 ka1623.png

2017-03-17T11:30:58Z

Kq16:

File:Mo1 n2 kq1623.png

2017-03-17T11:30:17Z

Kq16:

Rep:Mod:KQ1623

2017-03-17T11:29:12Z

Kq16:

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative
[[File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/d/db/OPT_N2_KQ1623.LOG]]

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/d/db/OPT_N2_KQ1623.LOG]]

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

==F2 molecule==

==Information about optimisation==

Bond length of F-F=

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -199.42620785 a.u.

RMS Gradient Norm 0.23253407 a.u.

Point Group D*H
<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
Predicted change in Energy=-1.995025D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4028 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT F2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/index.php?title=File:OPT_F2_KQ1623.LOG]]

==Vibrations==

there is only one mode, it is bond stretch vibration

[[

File:F2 vib kq1623.png]]

==Molecular Orbitals==

Rep:Mod:KQ1623

2017-03-17T11:20:48Z

Kq16:

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative
[[

File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[

File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_N2_KQ1623.LOG here]]

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_H2_KQ1623.LOG here]]

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

==F2 molecule==

==Information about optimisation==

Bond length of F-F=

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -199.42620785 a.u.

RMS Gradient Norm 0.23253407 a.u.

Point Group D*H
<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
Predicted change in Energy=-1.995025D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4028 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT F2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/index.php?title=File:OPT_F2_KQ1623.LOG]]

==Vibrations==

there is only one mode, it is bond stretch vibration

[[File:F2 vib kq1623.png]]

==Molecular Orbitals==

File:F2 vib kq1623.png

2017-03-17T11:18:50Z

Kq16: Kq16 uploaded a new version of File:F2 vib kq1623.png

File:F2 vib kq1623.png

2017-03-17T11:18:20Z

Kq16:

Rep:Mod:KQ1623

2017-03-17T11:17:42Z

Kq16:

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative
[[

File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[

File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_N2_KQ1623.LOG here]]

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_H2_KQ1623.LOG here]]

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

==F2 molecule==

==Information about optimisation==

Bond length of F-F=

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -199.42620785 a.u.

RMS Gradient Norm 0.23253407 a.u.

Point Group D*H
<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
Predicted change in Energy=-1.995025D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4028 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT F2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/index.php?title=File:OPT_F2_KQ1623.LOG]]

==Vibrations==

there is only one mode, it is bond stretch vibration

File:OPT F2 KQ1623.LOG

2017-03-17T10:55:58Z

Kq16:

Rep:Mod:KQ1623

2017-03-17T10:55:37Z

Kq16:

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative
[[File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[

File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_N2_KQ1623.LOG here]]

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_H2_KQ1623.LOG here]]

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

==F2 molecule==

==Information about optimisation==

Bond length of F-F=

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -199.42620785 a.u.

RMS Gradient Norm 0.23253407 a.u.

Point Group D*H
<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
Predicted change in Energy=-1.995025D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4028 -DE/DX = 0.0001 !
--------------------------------------------------------------------------------
</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT CLF3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>
==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode1 and 2, mode5 and 6

which modes are "bending" vibrations? mode1,2 and 3 which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode1,3,4 and 6

one mode is known as the "umbrella" mode, which one is this? 4

how many bands would you expect to see in an experimental spectrum of ClF3? 2

==Charged Molecule==

Rep:Mod:KQ1623

2017-03-17T10:45:48Z

Kq16:

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative
[[File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibration NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_N2_KQ1623.LOG here]]

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_H2_KQ1623.LOG here]]

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

==F2 molecule==

==Information about optimisation==

Bond length of F-F=

Calculation Method = RB3LYP

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

E(RB3LYP) = -759.38175725 a.u.

RMS Gradient Norm = 0.06637914 a.u.

Point Group = D3H

<pre>

Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.000049 0.001800 YES
RMS Displacement 0.000032 0.001200 YES
Predicted change in Energy=-8.166599D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.7568 -DE/DX = 0.0 !
! R2 R(1,3) 1.7568 -DE/DX = 0.0 !
! R3 R(1,4) 1.7568 -DE/DX = 0.0 !
! A1 A(2,1,3) 120.0 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0 -DE/DX = 0.0 !
! A3 A(3,1,4) 120.0 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT CLF3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>
==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode1 and 2, mode5 and 6

which modes are "bending" vibrations? mode1,2 and 3 which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode1,3,4 and 6

one mode is known as the "umbrella" mode, which one is this? 4

how many bands would you expect to see in an experimental spectrum of ClF3? 2

==Charged Molecule==

Rep:Mod:KQ1623

2017-03-17T10:03:29Z

Kq16:

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative

[[

File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[

File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

==ClF3 molecule==

==Information about optimisation==

Bond length of Cl-F bond=1.57

bond angle of ClF3=120

Calculation Method = RB3LYP

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

E(RB3LYP) = -759.38175725 a.u.

RMS Gradient Norm = 0.06637914 a.u.

Point Group = D3H

<pre>

Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.000049 0.001800 YES
RMS Displacement 0.000032 0.001200 YES
Predicted change in Energy=-8.166599D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.7568 -DE/DX = 0.0 !
! R2 R(1,3) 1.7568 -DE/DX = 0.0 !
! R3 R(1,4) 1.7568 -DE/DX = 0.0 !
! A1 A(2,1,3) 120.0 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0 -DE/DX = 0.0 !
! A3 A(3,1,4) 120.0 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT CLF3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

Rep:Mod:KQ1623

2017-03-17T10:02:27Z

Kq16:

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative

[[

File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[

File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

==ClF3 molecule==

==Information about optimisation==

Bond length of Cl-F bond=1.57

bond angle of ClF3=120

Calculation Method = RB3LYP

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

E(RB3LYP) = -759.38175725 a.u.

RMS Gradient Norm = 0.06637914 a.u.

Point Group = D3H

<pre>

Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.000049 0.001800 YES
RMS Displacement 0.000032 0.001200 YES
Predicted change in Energy=-8.166599D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.7568 -DE/DX = 0.0 !
! R2 R(1,3) 1.7568 -DE/DX = 0.0 !
! R3 R(1,4) 1.7568 -DE/DX = 0.0 !
! A1 A(2,1,3) 120.0 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0 -DE/DX = 0.0 !
! A3 A(3,1,4) 120.0 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>
[[Media:https://wiki.ch.ic.ac.uk/wiki/index.php?title=File:OPT_CLF3_KQ1623.LOG| here]]
<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT ClF3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

File:OPT CLF3 KQ1623.LOG

2017-03-17T09:58:37Z

Kq16:

Rep:Mod:KQ1623

2017-03-17T09:57:43Z

Kq16:

==NH3 molecule==

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative

[[

File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations NH3 KQ1623.png]]
==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

==ClF3 molecule==

==Information about optimisation==

Bond length of Cl-F bond=1.57

bond angle of ClF3=120

Calculation Method = RB3LYP

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

E(RB3LYP) = -759.38175725 a.u.

RMS Gradient Norm = 0.06637914 a.u.

Point Group = D3H

<pre>

Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.000049 0.001800 YES
RMS Displacement 0.000032 0.001200 YES
Predicted change in Energy=-8.166599D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.7568 -DE/DX = 0.0 !
! R2 R(1,3) 1.7568 -DE/DX = 0.0 !
! R3 R(1,4) 1.7568 -DE/DX = 0.0 !
! A1 A(2,1,3) 120.0 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0 -DE/DX = 0.0 !
! A3 A(3,1,4) 120.0 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

Rep:Mod:KQ1623

2017-03-17T09:42:36Z

Kq16:

===NH3 molecule===

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative

[[File:Charged KQ1623.png]]

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[

File:Vibrations NH3 KQ1623.png]]
==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

===ClF3 molecule===

Bond length of Cl-F bond=

bond angle of ClF3=

Rep:Mod:KQ1623

2017-03-17T09:40:33Z

Kq16:

===NH3 molecule===

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more[[File:Vibrations NH3 KQ1623.png]] electronegative

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations KQ1623.png]]
==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

===ClF3 molecule===

Bond length of Cl-F bond=

bond angle of ClF3=

Rep:Mod:KQ1623

2017-03-17T09:35:53Z

Kq16:

===NH3 molecule===

==Information about optimisation==

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more[[File:.png]] electronegative

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations KQ1623.png]]
==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

===ClF3 molecule===

Bond length of Cl-F bond=

bond angle of ClF3=

File:Charged KQ1623.png

2017-03-17T09:24:41Z

Kq16:

Rep:Mod:KQ1623

2017-03-17T09:23:50Z

Kq16:

===NH3 molecule===

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Charged Molecules==

The charge on N atom is -1.125, and the charge of H atom is 0.37, I think that N should be negative because N is more electronegative

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

Rep:Mod:KQ1623

2017-03-16T16:45:49Z

Kq16:

===NH3 molecule===

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[

File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

==Molecular Orbitals==

Rep:Mod:KQ1623

2017-03-16T16:44:00Z

Kq16:

===NH3 molecule===

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

[[File:Vibrations NH3 KQ1623.png]]

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

File:Vibrations NH3 KQ1623.png

2017-03-16T16:42:52Z

Kq16:

Rep:Mod:KQ1623

2017-03-16T16:41:50Z

Kq16:

===NH3 molecule===

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Vibrations==

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

==Optimisation of N2==

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Optimisation of H2==

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

==Reaction Energies==
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

Rep:Mod:KQ1623

2017-03-16T16:39:52Z

Kq16:

===NH3 molecule===

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

Vibrations
how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode2 and 3, mode5 and 6

which modes are "bending" vibrations mode1,2 and 2 , which are "bond stretch" vibrations? mode4,5 and 6

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

Optimisation of N2

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

Optimisation of H2

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>
<Reaction Energies
E(NH3)= -56.55776873 a.u.

2*E(NH3)= -113.11553746 a.u.

E(N2)= -109.52412868 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

Rep:Mod:KQ1623

2017-03-16T13:19:46Z

Kq16:

NH3 molecule

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode 2 and 3

which modes are "bending" vibrations mode 1 , which are "bond stretch" vibrations? mode 4

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

Optimisation of N2

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT N2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>
Optimisation of H2

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>
E(NH3)= -56.55776873 a.u.
2*E(NH3)= -113.11553746 a.u.
E(N2)= -109.52412868 a.u.
E(H2)= -1.15928020 a.u.
3*E(H2)= -3.4778406 a.u.
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=-0.11356818

Rep:Mod:KQ1623

2017-03-16T13:07:01Z

Kq16:

File:OPT N2 KQ1623.LOG

2017-03-16T12:57:13Z

Kq16:

Rep:Mod:KQ1623

2017-03-16T12:56:46Z

Kq16:

NH3 molecule

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode 2 and 3

which modes are "bending" vibrations mode 1 , which are "bond stretch" vibrations? mode 4

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

Optimisation of N2

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 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
Predicted change in Energy=-3.401055D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

Optimisation of H2

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

Rep:Mod:KQ1623

2017-03-16T11:52:35Z

Kq16:

NH3 molecule

NH3 bond distance=1.01798

NH3 bond angle=105.74115

Calculation Method = RB3LYP

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

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Point Group = C3V

<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
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
</pre>

[[https://wiki.ch.ic.ac.uk/wiki/images/c/cc/OPT_NH3_KQ1623.LOG here]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT NH3 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

how many modes do you expect from the 3N-6 rule? 6

which modes are degenerate (ie have the same energy)? mode 2 and 3

which modes are "bending" vibrations mode 1 , which are "bond stretch" vibrations? mode 4

which mode is highly symmetric? mode 1 4 6

one mode is known as the "umbrella" mode, which one is this? mode 1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia? 2

Optimisation of N2

Bond length of N2= 1.10550

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52412868 a.u.

RMS Gradient Norm 0.00000060 a.u.

Point Group D*H

<pre>

Optimisation of H2

Bond length of H2= 0.600000

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.15928020 a.u.

RMS Gradient Norm 0.09719500 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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.7428 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>OPT H2 KQ1623.LOG</uploadedFileContents>
</jmolApplet></jmol>

Rep:Mod:KQ1623

2017-03-16T11:44:36Z

Kq16:

Rep:Mod:KQ1623

2017-03-16T11:30:08Z

Kq16:

File:OPT H2 KQ1623.LOG

2017-03-16T11:27:48Z

Kq16: