ChemWiki - User contributions [en]

MRD:01336581

2019-05-24T12:29:27Z

Rlk3917: /* Excercise 2 */

==Excercise 1==
The reaction transition state happens at a saddle point on the energy surface.

<math> {\partial V \over r_1}={\partial V \over r_2}=0 </math>

<math> {\partial^2 V \over r_1^2} </math>
and
<math> {\partial^2 V \over r_1^2} </math>
are of opposite sign.

The transition state is located between '''rts''' = 0.907742 Å and 0.907743 Å.

[[File:01336581-TS-internuclear-distance.png|400px]]

The dynamics simulation differs from the MEP simulation by showing the vibration of the product molecule.

[[File:01336581-Dynamics-MEP.png|400px]]

[[File:01336581-MEP.png|400px]]

For the initial conditions '''r1''' = 0.74 and '''r2''' = 2.0

{| class="wikitable" border=1
! p1 !! p2 !! Etot !! Reactive? !! Description of the dynamics !! Illustration of the trajectory
|-
| -1.25 || -2.5 || -99.018 || Yes || Approaches transtition state smoothly. The product molecule has a small vibrational energy. || [[File:01336581-1.25-2.5.png|130px]]
|-
| -1.5 || -2.0 || -100.456 || No || Reactant molecule has a small vibrational energy. It does not pass over the transition state and does not react. || [[File:01336581-1.5-2.png|130px]]
|-
| -1.5 || -2.5 || -98.956 || Yes || Reactant molecule has a small vibrational energy. It passes over the transiton state, and the product molecule has a slightly larger vibrational energy.|| [[File:01336581-1.5-2.5.png|130px]]
|-
| -2.5 || -5.0 || -84.956 || No || The reactants approach the transition state quickly, and pass over. They gain a large vibrationl energy, and the products vibrate back into the reactants. the reactant molecule is left with a large vibrational energy.|| [[File:01336581-2.5-5.png|130px]]
|-
| -2.5 || -5.2 || -83.416 || Yes || The reqactants approach each other quickly, and pass through the transition state, gaining a large vibrational energy. they vibrate back over the transition state,towards the reactants, and then back ovetr the tranition state again, leaving the product molecule with a large vibrational energy. || [[File:01336581-2.5-5.2.png|130px]]
|}

Transition state theory assumes that the reaction passes over the lowest energy point on the energy surface, i.e. the saddle point. This does not always happen if the reactants have higher energies. This can lead to recrossing the transition state. If the tranisiton state is recrossed, any rate calulations are unlikely to be accurate, since the time for the reaction to complete is longer than if the transition state was not recrossed. The transition state theory rate predictions form an upper bound for the rate constant.

==Excercise 2==
The potential energy surface shows that the reaction of F with H2 is exothermic, and the reaction of HF with H is endothermic.

[[File:01336581-FHHSurface Plot.png|300px]]

For this simulation the F atom is in positoin A, so the left hand side is the F + H2, and the right hand side is the HF + H side. the left hand side is higher in energy, so going from F + H2 to HF + H is exothermic. This shows that the H-F bond is stronger than the H-H bond, since overall energy is released on the formation of the H-F bond over the H-H bond.

The transition state is approximately at F-H = 1.81 Å and H-H = 0.745 Å.

A minimum energy pathway from these values gave a value for the activation energy of the HF + H reaction of 30 kcalmol-1.

[[File:01336581-HF-H_AE.png|300px]]

A minimum energy pathway calculated from F-H = 1.82 Å and H-H = 0.745 Å resulted in a value for the activation energy of ~0.25 kcalmol-1.

[[File:01336581-F-HH_AE.png|300px]]

A reactive pathway has initial conditions '''rFH''' = 2 Å, '''rHH''' = 0.74 Å, pFH = -0.8, pHH = 0.

[[File:01336581-FHH.png|300px]]

The reaction energy is released by the formation of the H-F bond. Quantum mechanically, the constructive overlap of electron wavefunctions is stabilising, which releases energy to be converted into vibrational or translational forms. This can be shown by removing the fluorine atom, leaving just the atomisation of a hydrogen molecule, which is endothermic.

Polanyi's rules state that vibrational energy is more useful for promoting reactions with a late transition state, and translational energy is more useful in promoting reactions with an early transition state. For the reaction between HF and H, the transition state is very late, so a small amount of energy in the vibration of the HF molecule results in a reaction, whereas a much larger amount of translational energy on the H atom results in an unreactive pathway. The inverse is true for the reaction between F and H2.

MRD:01336581

2019-05-24T11:25:24Z

Rlk3917: /* Excercise 2 */

File:01336581-FHH.png

2019-05-24T11:00:40Z

Rlk3917:

MRD:01336581

2019-05-24T10:59:40Z

Rlk3917: /* Excercise 2 */

MRD:01336581

2019-05-24T09:57:12Z

Rlk3917: /* Excercise 2 */

MRD:01336581

2019-05-24T09:56:55Z

Rlk3917: /* Excercise 2 */

==Excercise 1==
The reaction transition state happens at a saddle point on the energy surface.

<math> {\partial V \over r_1}={\partial V \over r_2}=0 </math>

<math> {\partial^2 V \over r_1^2} </math>
and
<math> {\partial^2 V \over r_1^2} </math>
are of opposite sign.

The transition state is located between '''rts''' = 0.907742 Å and 0.907743 Å.

[[File:01336581-TS-internuclear-distance.png|400px]]

The dynamics simulation differs from the MEP simulation by showing the vibration of the product molecule.

[[File:01336581-Dynamics-MEP.png|400px]]

[[File:01336581-MEP.png|400px]]

For the initial conditions '''r1''' = 0.74 and '''r2''' = 2.0

{| class="wikitable" border=1
! p1 !! p2 !! Etot !! Reactive? !! Description of the dynamics !! Illustration of the trajectory
|-
| -1.25 || -2.5 || -99.018 || Yes || Approaches transtition state smoothly. The product molecule has a small vibrational energy. || [[File:01336581-1.25-2.5.png|130px]]
|-
| -1.5 || -2.0 || -100.456 || No || Reactant molecule has a small vibrational energy. It does not pass over the transition state and does not react. || [[File:01336581-1.5-2.png|130px]]
|-
| -1.5 || -2.5 || -98.956 || Yes || Reactant molecule has a small vibrational energy. It passes over the transiton state, and the product molecule has a slightly larger vibrational energy.|| [[File:01336581-1.5-2.5.png|130px]]
|-
| -2.5 || -5.0 || -84.956 || No || The reactants approach the transition state quickly, and pass over. They gain a large vibrationl energy, and the products vibrate back into the reactants. the reactant molecule is left with a large vibrational energy.|| [[File:01336581-2.5-5.png|130px]]
|-
| -2.5 || -5.2 || -83.416 || Yes || The reqactants approach each other quickly, and pass through the transition state, gaining a large vibrational energy. they vibrate back over the transition state,towards the reactants, and then back ovetr the tranition state again, leaving the product molecule with a large vibrational energy. || [[File:01336581-2.5-5.2.png|130px]]
|}

Transition state theory assumes that the reaction passes over the lowest energy point on the energy surface, i.e. the saddle point. This does not always happen if the reactants have higher energies. This can lead to recrossing the transition state. If the tranisiton state is recrossed, any rate calulations are unlikely to be accurate, since the time for the reaction to complete is longer than if the transition state was not recrossed. The transition state theory rate predictions form an upper bound for the rate constant.

==Excercise 2==
The potential energy surface shows that the reaction of F with H2 is exothermic, and the reaction of HF with H is endothermic.

[[File:01336581-FHHSurface Plot.png|300px]]

For this simulation the F atom is in positoin A, so the left hand side is the F + H2, and the right hand side is the HF + H side. the left hand side is higher in energy, so going from F + H2 to HF + H is exothermic. This shows that the H-F bond is stronger than the H-H bond, since overall energy is released on the formation of the H-F bond over the H-H bond.

The transition state is approximately at F-H = 1.81 Å and H-H = 0.745 Å.

A minimum energy pathway from these values gave a value for the activation energy of the HF + H reaction of 30 kcalmol-1.

[[File:01336581-HF-H_AE.png|300px]]

A minimu energy pathway calculated from F-H = 1.82 Å and H-H = 0.745 Å resulted in a value for the activation energy of ~0.25 kcalmol-1.

[[File:01336581-F-HH_AE.png|300px]]

File:01336581-F-HH AE.png

2019-05-24T09:56:34Z

Rlk3917:

MRD:01336581

2019-05-24T09:48:07Z

Rlk3917: /* Excercise 2 */

File:01336581-HF-H AE.png

2019-05-24T09:47:14Z

Rlk3917:

MRD:01336581

2019-05-24T09:45:45Z

Rlk3917: /* Excercise 2 */

MRD:01336581

2019-05-24T09:22:49Z

Rlk3917: /* Excercise 2 */

MRD:01336581

2019-05-24T09:08:33Z

Rlk3917:

File:01336581-FHHSurface Plot.png

2019-05-24T09:08:03Z

Rlk3917:

MRD:01336581

2019-05-21T15:52:56Z

Rlk3917: /* Excercise 1 */

MRD:01336581

2019-05-21T15:47:39Z

Rlk3917: /* Excercise 1 */

MRD:01336581

2019-05-21T15:24:57Z

Rlk3917: /* Excercise 1 */

File:01336581-2.5-5.png

2019-05-21T15:14:39Z

Rlk3917:

File:01336581-2.5-5.2.png

2019-05-21T15:14:12Z

Rlk3917:

File:01336581-1.25-2.5.png

2019-05-21T15:12:19Z

Rlk3917:

File:01336581-1.5-2.5.png

2019-05-21T15:11:56Z

Rlk3917: Rlk3917 uploaded a new version of File:01336581-1.5-2.5.png

MRD:01336581

2019-05-21T14:56:24Z

Rlk3917: /* Excercise 1 */

File:01336581-1.5-2.png

2019-05-21T14:55:37Z

Rlk3917:

File:01336581-1.5-2.5.png

2019-05-21T14:52:37Z

Rlk3917:

MRD:01336581

2019-05-21T14:39:09Z

Rlk3917: /* Excercise 1 */

MRD:01336581

2019-05-21T14:38:49Z

Rlk3917: /* Excercise 1 */

MRD:01336581

2019-05-21T14:34:49Z

Rlk3917: /* Excercise 1 */

File:01336581-MEP.png

2019-05-21T14:34:25Z

Rlk3917:

File:01336581-Dynamics-MEP.png

2019-05-21T14:33:07Z

Rlk3917:

MRD:01336581

2019-05-21T14:28:23Z

Rlk3917:

MRD:01336581

2019-05-21T14:19:43Z

Rlk3917: /* Excercise 1 */

File:01336581-TS-internuclear-distance.png

2019-05-21T14:17:49Z

Rlk3917:

MRD:01336581

2019-05-21T14:10:16Z

Rlk3917: /* Excercise 1 */

MRD:01336581

2019-05-21T13:33:24Z

Rlk3917: Created page with "==Excercise 1=="

==Excercise 1==

Rlk3917 inorganic computational

2019-05-03T15:29:51Z

Rlk3917: /* Project */

== BH3 ==
B3LYP 6-31Gd/p

<pre> BH3 frequency and MOs
File Name = RKW-BH3-FREQ
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -26.61532348 a.u.
RMS Gradient Norm = 0.00007899 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds.
</pre>

<pre> Item Value Threshold Converged?
Maximum Force 0.000158 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.000622 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
</pre>

Link to [[Media:RKW-BH3-FREQ.LOG|log file]]

<pre> Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951</pre>

<jmol><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RKW-BH3-FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrations===

{| class="wikitable"
! scope="col"| #
! scope="col"| Frequency / cm-1
! scope="col"| Intensity
|-
|1
|1164
|92
|-
|2
|1214
|14
|-
|3
|1214
|14
|-
|4
|2580
|0
|-
|5
|2713
|126
|-
|6
|2713
|126
|}

[[File:rkw-BH3.png|PNG]]

The 4th vibration is IR inactive, as this corresponds to the symmetrical stretch of all three B-H bonds.

[[File:rkw-BH3_stretch.png|400px|PNG]]

===MOs===

[[File:rkw-BH3-MO-diagram.png|800px|PNG]]

Molecular Orbital diagram from: P. Hunt's tutorial notes, http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf, (accessed May 2019)

The calculated molecular orbitals do not deviate significantly from those derived through a qualitative approach, showing that it is a powerful tool for the approximate determination of molecular orbitals.

==NH3 & NH3BH3==
===NH3===
B3LYP 6-31Gd/p

<pre>
NH3
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000323 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8465 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3.LOG|log file]]

<pre>
Low frequencies --- -0.0127 -0.0022 0.0006 7.1034 8.1048 8.1051
Low frequencies --- 1089.3834 1693.9368 1693.9368
</pre>

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

===NH3BH3===

B3LYP 6-31Gd/p

<pre>
NH3BH3
File Name = NH3BH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -83.22468892 a.u.
RMS Gradient Norm = 0.00005935 a.u.
Imaginary Freq = 0
Dipole Moment = 5.5651 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000570 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3BH3.LOG|log file]]

<pre>
Low frequencies --- -0.0253 -0.0031 0.0004 17.0476 17.0501 36.9367
Low frequencies --- 265.7521 632.2129 639.3374
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NH3BH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===
E(BH3)=-26.61532 a.u.
E(NH3)=-56.55777 a.u.
E(NH3BH3)=-83.22469 a.u.

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]=-83.22469-(-26.61532-56.55777)
=-0.05160 a.u
=-135 kJmol-1

This is a weak bond, compared with a C-C bond in the analagous ethane which is ~360 kJmol-1.

==NI3==
B3LYP/6-31G(d,p)LANL2DZ

Link to [[Media:Rkw-NI3-OPTIMISATION.LOG|log file]]

<pre>
NI3 optimisation
File Name = NI3-OPTIMISATION
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -88.80858845 a.u.
RMS Gradient Norm = 0.00004431 a.u.
Imaginary Freq =
Dipole Moment = 1.3092 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000858 0.001800 YES
RMS Displacement 0.000629 0.001200 YES
</pre>

<pre>
Low frequencies --- -12.3845 -12.3781 -5.6129 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NI3-OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond length = 2.184 Å

==Project==

[[File:Rkw-Isomers-and-symmetry.PNG|PNG]]

===Isomer 1===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_1.LOG|log file]]

<pre>
Al2_1
File Name = AL2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43283094 a.u.
RMS Gradient Norm = 0.00002738 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D2H
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000402 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<pre>
Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565
Low frequencies --- 16.6689 62.3371 84.7970
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 1</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Isomer 2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_2_1.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43792379 a.u.
RMS Gradient Norm = 0.00013242 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0276 Debye
Point Group = C1
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000318 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.000554 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873
Low frequencies --- 18.7371 47.6135 71.2551
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===

-571.43792379 a.u.--571.43283094 a.u. = -0.00509 a.u. = -13.4 kJmol-1

Isomer 2 is lower in energy. This is because the large bromine atoms are not the bridging species, and are not forced into close proximity causing steric clashes.

===AlBrCl2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL.LOG|log file]]

<pre>
Al
File Name = Al
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -285.70300759 a.u.
RMS Gradient Norm = 0.00005532 a.u.
Imaginary Freq = 0
Dipole Moment = 0.3536 Debye
Point Group = CS
Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000729 0.001800 YES
RMS Displacement 0.000610 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0024 -0.0024 -0.0020 1.8269 2.9309 4.9652
Low frequencies --- 119.7790 132.7679 182.5577
</pre>

<jmol><jmolApplet>
<title>AlBrCl2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Dissociation Energy===
ΔE = E(Al2Br2Cl4) - 2 x E(AlBrCl2) = -571.43792379 a.u. -2 x -285.70300759 a.u. = 0.03191 a.u. = -83.8 kJmol-1

The monomer is more stable than the dimer.

[[File:Rkw-Capture.PNG|PNG]]

File:Rkw-Capture.PNG

2019-05-03T15:29:36Z

Rlk3917:

Rlk3917 inorganic computational

2019-05-03T12:47:33Z

Rlk3917: /* Project */

Rlk3917 inorganic computational

2019-05-03T12:47:01Z

Rlk3917: /* Project */

== BH3 ==
B3LYP 6-31Gd/p

<pre> BH3 frequency and MOs
File Name = RKW-BH3-FREQ
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -26.61532348 a.u.
RMS Gradient Norm = 0.00007899 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds.
</pre>

<pre> Item Value Threshold Converged?
Maximum Force 0.000158 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.000622 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
</pre>

Link to [[Media:RKW-BH3-FREQ.LOG|log file]]

<pre> Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951</pre>

<jmol><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RKW-BH3-FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrations===

{| class="wikitable"
! scope="col"| #
! scope="col"| Frequency / cm-1
! scope="col"| Intensity
|-
|1
|1164
|92
|-
|2
|1214
|14
|-
|3
|1214
|14
|-
|4
|2580
|0
|-
|5
|2713
|126
|-
|6
|2713
|126
|}

[[File:rkw-BH3.png|PNG]]

The 4th vibration is IR inactive, as this corresponds to the symmetrical stretch of all three B-H bonds.

[[File:rkw-BH3_stretch.png|400px|PNG]]

===MOs===

[[File:rkw-BH3-MO-diagram.png|800px|PNG]]

Molecular Orbital diagram from: P. Hunt's tutorial notes, http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf, (accessed May 2019)

The calculated molecular orbitals do not deviate significantly from those derived through a qualitative approach, showing that it is a powerful tool for the approximate determination of molecular orbitals.

==NH3 & NH3BH3==
===NH3===
B3LYP 6-31Gd/p

<pre>
NH3
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000323 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8465 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3.LOG|log file]]

<pre>
Low frequencies --- -0.0127 -0.0022 0.0006 7.1034 8.1048 8.1051
Low frequencies --- 1089.3834 1693.9368 1693.9368
</pre>

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

===NH3BH3===

B3LYP 6-31Gd/p

<pre>
NH3BH3
File Name = NH3BH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -83.22468892 a.u.
RMS Gradient Norm = 0.00005935 a.u.
Imaginary Freq = 0
Dipole Moment = 5.5651 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000570 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3BH3.LOG|log file]]

<pre>
Low frequencies --- -0.0253 -0.0031 0.0004 17.0476 17.0501 36.9367
Low frequencies --- 265.7521 632.2129 639.3374
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NH3BH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===
E(BH3)=-26.61532 a.u.
E(NH3)=-56.55777 a.u.
E(NH3BH3)=-83.22469 a.u.

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]=-83.22469-(-26.61532-56.55777)
=-0.05160 a.u
=-135 kJmol-1

This is a weak bond, compared with a C-C bond in the analagous ethane which is ~360 kJmol-1.

==NI3==
B3LYP/6-31G(d,p)LANL2DZ

Link to [[Media:Rkw-NI3-OPTIMISATION.LOG|log file]]

<pre>
NI3 optimisation
File Name = NI3-OPTIMISATION
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -88.80858845 a.u.
RMS Gradient Norm = 0.00004431 a.u.
Imaginary Freq =
Dipole Moment = 1.3092 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000858 0.001800 YES
RMS Displacement 0.000629 0.001200 YES
</pre>

<pre>
Low frequencies --- -12.3845 -12.3781 -5.6129 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NI3-OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond length = 2.184 Å

==Project==

[[File:Rkw-Isomers-and-symmetry.png|PNG]]

===Isomer 1===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_1.LOG|log file]]

<pre>
Al2_1
File Name = AL2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43283094 a.u.
RMS Gradient Norm = 0.00002738 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D2H
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000402 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<pre>
Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565
Low frequencies --- 16.6689 62.3371 84.7970
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 1</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Isomer 2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_2_1.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43792379 a.u.
RMS Gradient Norm = 0.00013242 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0276 Debye
Point Group = C1
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000318 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.000554 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873
Low frequencies --- 18.7371 47.6135 71.2551
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===

-571.43792379 a.u.--571.43283094 a.u. = -0.00509 a.u. = -13.4 kJmol-1

Isomer 2 is lower in energy. This is because the large bromine atoms are not the bridging species, and are not forced into close proximity causing steric clashes.

===AlBrCl2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL.LOG|log file]]

<pre>
Al
File Name = Al
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -285.70300759 a.u.
RMS Gradient Norm = 0.00005532 a.u.
Imaginary Freq = 0
Dipole Moment = 0.3536 Debye
Point Group = CS
Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000729 0.001800 YES
RMS Displacement 0.000610 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0024 -0.0024 -0.0020 1.8269 2.9309 4.9652
Low frequencies --- 119.7790 132.7679 182.5577
</pre>

<jmol><jmolApplet>
<title>AlBrCl2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Dissociation Energy===
ΔE = E(Al2Br2Cl4) - 2 x E(AlBrCl2) = -571.43792379 a.u. -2 x -285.70300759 a.u. = 0.03191 a.u. = -83.8 kJmol-1

The monomer is more stable than the dimer.

Rlk3917 inorganic computational

2019-05-03T12:46:43Z

Rlk3917: /* Project */

== BH3 ==
B3LYP 6-31Gd/p

<pre> BH3 frequency and MOs
File Name = RKW-BH3-FREQ
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -26.61532348 a.u.
RMS Gradient Norm = 0.00007899 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds.
</pre>

<pre> Item Value Threshold Converged?
Maximum Force 0.000158 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.000622 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
</pre>

Link to [[Media:RKW-BH3-FREQ.LOG|log file]]

<pre> Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951</pre>

<jmol><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RKW-BH3-FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrations===

{| class="wikitable"
! scope="col"| #
! scope="col"| Frequency / cm-1
! scope="col"| Intensity
|-
|1
|1164
|92
|-
|2
|1214
|14
|-
|3
|1214
|14
|-
|4
|2580
|0
|-
|5
|2713
|126
|-
|6
|2713
|126
|}

[[File:rkw-BH3.png|PNG]]

The 4th vibration is IR inactive, as this corresponds to the symmetrical stretch of all three B-H bonds.

[[File:rkw-BH3_stretch.png|400px|PNG]]

===MOs===

[[File:rkw-BH3-MO-diagram.png|800px|PNG]]

Molecular Orbital diagram from: P. Hunt's tutorial notes, http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf, (accessed May 2019)

The calculated molecular orbitals do not deviate significantly from those derived through a qualitative approach, showing that it is a powerful tool for the approximate determination of molecular orbitals.

==NH3 & NH3BH3==
===NH3===
B3LYP 6-31Gd/p

<pre>
NH3
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000323 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8465 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3.LOG|log file]]

<pre>
Low frequencies --- -0.0127 -0.0022 0.0006 7.1034 8.1048 8.1051
Low frequencies --- 1089.3834 1693.9368 1693.9368
</pre>

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

===NH3BH3===

B3LYP 6-31Gd/p

<pre>
NH3BH3
File Name = NH3BH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -83.22468892 a.u.
RMS Gradient Norm = 0.00005935 a.u.
Imaginary Freq = 0
Dipole Moment = 5.5651 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000570 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3BH3.LOG|log file]]

<pre>
Low frequencies --- -0.0253 -0.0031 0.0004 17.0476 17.0501 36.9367
Low frequencies --- 265.7521 632.2129 639.3374
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NH3BH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===
E(BH3)=-26.61532 a.u.
E(NH3)=-56.55777 a.u.
E(NH3BH3)=-83.22469 a.u.

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]=-83.22469-(-26.61532-56.55777)
=-0.05160 a.u
=-135 kJmol-1

This is a weak bond, compared with a C-C bond in the analagous ethane which is ~360 kJmol-1.

==NI3==
B3LYP/6-31G(d,p)LANL2DZ

Link to [[Media:Rkw-NI3-OPTIMISATION.LOG|log file]]

<pre>
NI3 optimisation
File Name = NI3-OPTIMISATION
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -88.80858845 a.u.
RMS Gradient Norm = 0.00004431 a.u.
Imaginary Freq =
Dipole Moment = 1.3092 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000858 0.001800 YES
RMS Displacement 0.000629 0.001200 YES
</pre>

<pre>
Low frequencies --- -12.3845 -12.3781 -5.6129 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NI3-OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond length = 2.184 Å

==Project==

[[File:rkw-Isomers-and-symmetry.png|PNG]]

===Isomer 1===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_1.LOG|log file]]

<pre>
Al2_1
File Name = AL2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43283094 a.u.
RMS Gradient Norm = 0.00002738 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D2H
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000402 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<pre>
Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565
Low frequencies --- 16.6689 62.3371 84.7970
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 1</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Isomer 2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_2_1.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43792379 a.u.
RMS Gradient Norm = 0.00013242 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0276 Debye
Point Group = C1
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000318 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.000554 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873
Low frequencies --- 18.7371 47.6135 71.2551
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===

-571.43792379 a.u.--571.43283094 a.u. = -0.00509 a.u. = -13.4 kJmol-1

Isomer 2 is lower in energy. This is because the large bromine atoms are not the bridging species, and are not forced into close proximity causing steric clashes.

===AlBrCl2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL.LOG|log file]]

<pre>
Al
File Name = Al
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -285.70300759 a.u.
RMS Gradient Norm = 0.00005532 a.u.
Imaginary Freq = 0
Dipole Moment = 0.3536 Debye
Point Group = CS
Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000729 0.001800 YES
RMS Displacement 0.000610 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0024 -0.0024 -0.0020 1.8269 2.9309 4.9652
Low frequencies --- 119.7790 132.7679 182.5577
</pre>

<jmol><jmolApplet>
<title>AlBrCl2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Dissociation Energy===
ΔE = E(Al2Br2Cl4) - 2 x E(AlBrCl2) = -571.43792379 a.u. -2 x -285.70300759 a.u. = 0.03191 a.u. = -83.8 kJmol-1

The monomer is more stable than the dimer.

File:Rkw-Isomers-and-symmetry.PNG

2019-05-03T12:46:02Z

Rlk3917:

Rlk3917 inorganic computational

2019-05-03T12:20:01Z

Rlk3917: /* Dissociation Energy */

== BH3 ==
B3LYP 6-31Gd/p

<pre> BH3 frequency and MOs
File Name = RKW-BH3-FREQ
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -26.61532348 a.u.
RMS Gradient Norm = 0.00007899 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds.
</pre>

<pre> Item Value Threshold Converged?
Maximum Force 0.000158 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.000622 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
</pre>

Link to [[Media:RKW-BH3-FREQ.LOG|log file]]

<pre> Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951</pre>

<jmol><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RKW-BH3-FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrations===

{| class="wikitable"
! scope="col"| #
! scope="col"| Frequency / cm-1
! scope="col"| Intensity
|-
|1
|1164
|92
|-
|2
|1214
|14
|-
|3
|1214
|14
|-
|4
|2580
|0
|-
|5
|2713
|126
|-
|6
|2713
|126
|}

[[File:rkw-BH3.png|PNG]]

The 4th vibration is IR inactive, as this corresponds to the symmetrical stretch of all three B-H bonds.

[[File:rkw-BH3_stretch.png|400px|PNG]]

===MOs===

[[File:rkw-BH3-MO-diagram.png|800px|PNG]]

Molecular Orbital diagram from: P. Hunt's tutorial notes, http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf, (accessed May 2019)

The calculated molecular orbitals do not deviate significantly from those derived through a qualitative approach, showing that it is a powerful tool for the approximate determination of molecular orbitals.

==NH3 & NH3BH3==
===NH3===
B3LYP 6-31Gd/p

<pre>
NH3
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000323 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8465 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3.LOG|log file]]

<pre>
Low frequencies --- -0.0127 -0.0022 0.0006 7.1034 8.1048 8.1051
Low frequencies --- 1089.3834 1693.9368 1693.9368
</pre>

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

===NH3BH3===

B3LYP 6-31Gd/p

<pre>
NH3BH3
File Name = NH3BH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -83.22468892 a.u.
RMS Gradient Norm = 0.00005935 a.u.
Imaginary Freq = 0
Dipole Moment = 5.5651 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000570 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3BH3.LOG|log file]]

<pre>
Low frequencies --- -0.0253 -0.0031 0.0004 17.0476 17.0501 36.9367
Low frequencies --- 265.7521 632.2129 639.3374
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NH3BH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===
E(BH3)=-26.61532 a.u.
E(NH3)=-56.55777 a.u.
E(NH3BH3)=-83.22469 a.u.

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]=-83.22469-(-26.61532-56.55777)
=-0.05160 a.u
=-135 kJmol-1

This is a weak bond, compared with a C-C bond in the analagous ethane which is ~360 kJmol-1.

==NI3==
B3LYP/6-31G(d,p)LANL2DZ

Link to [[Media:Rkw-NI3-OPTIMISATION.LOG|log file]]

<pre>
NI3 optimisation
File Name = NI3-OPTIMISATION
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -88.80858845 a.u.
RMS Gradient Norm = 0.00004431 a.u.
Imaginary Freq =
Dipole Moment = 1.3092 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000858 0.001800 YES
RMS Displacement 0.000629 0.001200 YES
</pre>

<pre>
Low frequencies --- -12.3845 -12.3781 -5.6129 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NI3-OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond length = 2.184 Å

==Project==
===Isomer 1===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_1.LOG|log file]]

<pre>
Al2_1
File Name = AL2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43283094 a.u.
RMS Gradient Norm = 0.00002738 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D2H
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000402 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<pre>
Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565
Low frequencies --- 16.6689 62.3371 84.7970
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 1</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Isomer 2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_2_1.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43792379 a.u.
RMS Gradient Norm = 0.00013242 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0276 Debye
Point Group = C1
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000318 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.000554 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873
Low frequencies --- 18.7371 47.6135 71.2551
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===

-571.43792379 a.u.--571.43283094 a.u. = -0.00509 a.u. = -13.4 kJmol-1

Isomer 2 is lower in energy. This is because the large bromine atoms are not the bridging species, and are not forced into close proximity causing steric clashes.

===AlBrCl2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL.LOG|log file]]

<pre>
Al
File Name = Al
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -285.70300759 a.u.
RMS Gradient Norm = 0.00005532 a.u.
Imaginary Freq = 0
Dipole Moment = 0.3536 Debye
Point Group = CS
Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000729 0.001800 YES
RMS Displacement 0.000610 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0024 -0.0024 -0.0020 1.8269 2.9309 4.9652
Low frequencies --- 119.7790 132.7679 182.5577
</pre>

<jmol><jmolApplet>
<title>AlBrCl2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Dissociation Energy===
ΔE = E(Al2Br2Cl4) - 2 x E(AlBrCl2) = -571.43792379 a.u. -2 x -285.70300759 a.u. = 0.03191 a.u. = -83.8 kJmol-1

The monomer is more stable than the dimer.

Rlk3917 inorganic computational

2019-05-03T12:19:50Z

Rlk3917: /* Dissociation Energy */

== BH3 ==
B3LYP 6-31Gd/p

<pre> BH3 frequency and MOs
File Name = RKW-BH3-FREQ
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -26.61532348 a.u.
RMS Gradient Norm = 0.00007899 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds.
</pre>

<pre> Item Value Threshold Converged?
Maximum Force 0.000158 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.000622 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
</pre>

Link to [[Media:RKW-BH3-FREQ.LOG|log file]]

<pre> Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951</pre>

<jmol><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RKW-BH3-FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrations===

{| class="wikitable"
! scope="col"| #
! scope="col"| Frequency / cm-1
! scope="col"| Intensity
|-
|1
|1164
|92
|-
|2
|1214
|14
|-
|3
|1214
|14
|-
|4
|2580
|0
|-
|5
|2713
|126
|-
|6
|2713
|126
|}

[[File:rkw-BH3.png|PNG]]

The 4th vibration is IR inactive, as this corresponds to the symmetrical stretch of all three B-H bonds.

[[File:rkw-BH3_stretch.png|400px|PNG]]

===MOs===

[[File:rkw-BH3-MO-diagram.png|800px|PNG]]

Molecular Orbital diagram from: P. Hunt's tutorial notes, http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf, (accessed May 2019)

The calculated molecular orbitals do not deviate significantly from those derived through a qualitative approach, showing that it is a powerful tool for the approximate determination of molecular orbitals.

==NH3 & NH3BH3==
===NH3===
B3LYP 6-31Gd/p

<pre>
NH3
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000323 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8465 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3.LOG|log file]]

<pre>
Low frequencies --- -0.0127 -0.0022 0.0006 7.1034 8.1048 8.1051
Low frequencies --- 1089.3834 1693.9368 1693.9368
</pre>

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

===NH3BH3===

B3LYP 6-31Gd/p

<pre>
NH3BH3
File Name = NH3BH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -83.22468892 a.u.
RMS Gradient Norm = 0.00005935 a.u.
Imaginary Freq = 0
Dipole Moment = 5.5651 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000570 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3BH3.LOG|log file]]

<pre>
Low frequencies --- -0.0253 -0.0031 0.0004 17.0476 17.0501 36.9367
Low frequencies --- 265.7521 632.2129 639.3374
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NH3BH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===
E(BH3)=-26.61532 a.u.
E(NH3)=-56.55777 a.u.
E(NH3BH3)=-83.22469 a.u.

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]=-83.22469-(-26.61532-56.55777)
=-0.05160 a.u
=-135 kJmol-1

This is a weak bond, compared with a C-C bond in the analagous ethane which is ~360 kJmol-1.

==NI3==
B3LYP/6-31G(d,p)LANL2DZ

Link to [[Media:Rkw-NI3-OPTIMISATION.LOG|log file]]

<pre>
NI3 optimisation
File Name = NI3-OPTIMISATION
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -88.80858845 a.u.
RMS Gradient Norm = 0.00004431 a.u.
Imaginary Freq =
Dipole Moment = 1.3092 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000858 0.001800 YES
RMS Displacement 0.000629 0.001200 YES
</pre>

<pre>
Low frequencies --- -12.3845 -12.3781 -5.6129 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NI3-OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond length = 2.184 Å

==Project==
===Isomer 1===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_1.LOG|log file]]

<pre>
Al2_1
File Name = AL2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43283094 a.u.
RMS Gradient Norm = 0.00002738 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D2H
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000402 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<pre>
Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565
Low frequencies --- 16.6689 62.3371 84.7970
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 1</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Isomer 2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_2_1.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43792379 a.u.
RMS Gradient Norm = 0.00013242 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0276 Debye
Point Group = C1
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000318 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.000554 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873
Low frequencies --- 18.7371 47.6135 71.2551
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===

-571.43792379 a.u.--571.43283094 a.u. = -0.00509 a.u. = -13.4 kJmol-1

Isomer 2 is lower in energy. This is because the large bromine atoms are not the bridging species, and are not forced into close proximity causing steric clashes.

===AlBrCl2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL.LOG|log file]]

<pre>
Al
File Name = Al
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -285.70300759 a.u.
RMS Gradient Norm = 0.00005532 a.u.
Imaginary Freq = 0
Dipole Moment = 0.3536 Debye
Point Group = CS
Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000729 0.001800 YES
RMS Displacement 0.000610 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0024 -0.0024 -0.0020 1.8269 2.9309 4.9652
Low frequencies --- 119.7790 132.7679 182.5577
</pre>

<jmol><jmolApplet>
<title>AlBrCl2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Dissociation Energy===
ΔE = E(Al2Br2Cl4) - 2 x E(AlBrCl2) = -571.43792379 a.u. -2 x -285.70300759 a.u. = 0.03191 a.u. = -83.8 kJmol-1
The monomer is more stable than the dimer.

Rlk3917 inorganic computational

2019-05-03T12:19:20Z

Rlk3917: /* Dissociation Energy */

== BH3 ==
B3LYP 6-31Gd/p

<pre> BH3 frequency and MOs
File Name = RKW-BH3-FREQ
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -26.61532348 a.u.
RMS Gradient Norm = 0.00007899 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds.
</pre>

<pre> Item Value Threshold Converged?
Maximum Force 0.000158 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.000622 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
</pre>

Link to [[Media:RKW-BH3-FREQ.LOG|log file]]

<pre> Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951</pre>

<jmol><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RKW-BH3-FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrations===

{| class="wikitable"
! scope="col"| #
! scope="col"| Frequency / cm-1
! scope="col"| Intensity
|-
|1
|1164
|92
|-
|2
|1214
|14
|-
|3
|1214
|14
|-
|4
|2580
|0
|-
|5
|2713
|126
|-
|6
|2713
|126
|}

[[File:rkw-BH3.png|PNG]]

The 4th vibration is IR inactive, as this corresponds to the symmetrical stretch of all three B-H bonds.

[[File:rkw-BH3_stretch.png|400px|PNG]]

===MOs===

[[File:rkw-BH3-MO-diagram.png|800px|PNG]]

Molecular Orbital diagram from: P. Hunt's tutorial notes, http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf, (accessed May 2019)

The calculated molecular orbitals do not deviate significantly from those derived through a qualitative approach, showing that it is a powerful tool for the approximate determination of molecular orbitals.

==NH3 & NH3BH3==
===NH3===
B3LYP 6-31Gd/p

<pre>
NH3
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000323 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8465 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3.LOG|log file]]

<pre>
Low frequencies --- -0.0127 -0.0022 0.0006 7.1034 8.1048 8.1051
Low frequencies --- 1089.3834 1693.9368 1693.9368
</pre>

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

===NH3BH3===

B3LYP 6-31Gd/p

<pre>
NH3BH3
File Name = NH3BH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -83.22468892 a.u.
RMS Gradient Norm = 0.00005935 a.u.
Imaginary Freq = 0
Dipole Moment = 5.5651 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000570 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3BH3.LOG|log file]]

<pre>
Low frequencies --- -0.0253 -0.0031 0.0004 17.0476 17.0501 36.9367
Low frequencies --- 265.7521 632.2129 639.3374
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NH3BH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===
E(BH3)=-26.61532 a.u.
E(NH3)=-56.55777 a.u.
E(NH3BH3)=-83.22469 a.u.

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]=-83.22469-(-26.61532-56.55777)
=-0.05160 a.u
=-135 kJmol-1

This is a weak bond, compared with a C-C bond in the analagous ethane which is ~360 kJmol-1.

==NI3==
B3LYP/6-31G(d,p)LANL2DZ

Link to [[Media:Rkw-NI3-OPTIMISATION.LOG|log file]]

<pre>
NI3 optimisation
File Name = NI3-OPTIMISATION
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -88.80858845 a.u.
RMS Gradient Norm = 0.00004431 a.u.
Imaginary Freq =
Dipole Moment = 1.3092 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000858 0.001800 YES
RMS Displacement 0.000629 0.001200 YES
</pre>

<pre>
Low frequencies --- -12.3845 -12.3781 -5.6129 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NI3-OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond length = 2.184 Å

==Project==
===Isomer 1===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_1.LOG|log file]]

<pre>
Al2_1
File Name = AL2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43283094 a.u.
RMS Gradient Norm = 0.00002738 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D2H
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000402 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<pre>
Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565
Low frequencies --- 16.6689 62.3371 84.7970
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 1</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Isomer 2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_2_1.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43792379 a.u.
RMS Gradient Norm = 0.00013242 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0276 Debye
Point Group = C1
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000318 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.000554 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873
Low frequencies --- 18.7371 47.6135 71.2551
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===

-571.43792379 a.u.--571.43283094 a.u. = -0.00509 a.u. = -13.4 kJmol-1

Isomer 2 is lower in energy. This is because the large bromine atoms are not the bridging species, and are not forced into close proximity causing steric clashes.

===AlBrCl2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL.LOG|log file]]

<pre>
Al
File Name = Al
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -285.70300759 a.u.
RMS Gradient Norm = 0.00005532 a.u.
Imaginary Freq = 0
Dipole Moment = 0.3536 Debye
Point Group = CS
Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000729 0.001800 YES
RMS Displacement 0.000610 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0024 -0.0024 -0.0020 1.8269 2.9309 4.9652
Low frequencies --- 119.7790 132.7679 182.5577
</pre>

<jmol><jmolApplet>
<title>AlBrCl2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Dissociation Energy===
ΔE = E(Al2Br2Cl4) - 2 x E(AlBrCl2) = -571.43792379 a.u. -2 x -285.70300759 a.u. = 0.03191 a.u. = -83.8 kJmol-1

Rlk3917 inorganic computational

2019-05-03T12:16:29Z

Rlk3917: /* Dissociation Energy */

== BH3 ==
B3LYP 6-31Gd/p

<pre> BH3 frequency and MOs
File Name = RKW-BH3-FREQ
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -26.61532348 a.u.
RMS Gradient Norm = 0.00007899 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds.
</pre>

<pre> Item Value Threshold Converged?
Maximum Force 0.000158 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.000622 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
</pre>

Link to [[Media:RKW-BH3-FREQ.LOG|log file]]

<pre> Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951</pre>

<jmol><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RKW-BH3-FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrations===

{| class="wikitable"
! scope="col"| #
! scope="col"| Frequency / cm-1
! scope="col"| Intensity
|-
|1
|1164
|92
|-
|2
|1214
|14
|-
|3
|1214
|14
|-
|4
|2580
|0
|-
|5
|2713
|126
|-
|6
|2713
|126
|}

[[File:rkw-BH3.png|PNG]]

The 4th vibration is IR inactive, as this corresponds to the symmetrical stretch of all three B-H bonds.

[[File:rkw-BH3_stretch.png|400px|PNG]]

===MOs===

[[File:rkw-BH3-MO-diagram.png|800px|PNG]]

Molecular Orbital diagram from: P. Hunt's tutorial notes, http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf, (accessed May 2019)

The calculated molecular orbitals do not deviate significantly from those derived through a qualitative approach, showing that it is a powerful tool for the approximate determination of molecular orbitals.

==NH3 & NH3BH3==
===NH3===
B3LYP 6-31Gd/p

<pre>
NH3
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000323 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8465 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3.LOG|log file]]

<pre>
Low frequencies --- -0.0127 -0.0022 0.0006 7.1034 8.1048 8.1051
Low frequencies --- 1089.3834 1693.9368 1693.9368
</pre>

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

===NH3BH3===

B3LYP 6-31Gd/p

<pre>
NH3BH3
File Name = NH3BH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -83.22468892 a.u.
RMS Gradient Norm = 0.00005935 a.u.
Imaginary Freq = 0
Dipole Moment = 5.5651 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000570 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3BH3.LOG|log file]]

<pre>
Low frequencies --- -0.0253 -0.0031 0.0004 17.0476 17.0501 36.9367
Low frequencies --- 265.7521 632.2129 639.3374
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NH3BH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===
E(BH3)=-26.61532 a.u.
E(NH3)=-56.55777 a.u.
E(NH3BH3)=-83.22469 a.u.

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]=-83.22469-(-26.61532-56.55777)
=-0.05160 a.u
=-135 kJmol-1

This is a weak bond, compared with a C-C bond in the analagous ethane which is ~360 kJmol-1.

==NI3==
B3LYP/6-31G(d,p)LANL2DZ

Link to [[Media:Rkw-NI3-OPTIMISATION.LOG|log file]]

<pre>
NI3 optimisation
File Name = NI3-OPTIMISATION
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -88.80858845 a.u.
RMS Gradient Norm = 0.00004431 a.u.
Imaginary Freq =
Dipole Moment = 1.3092 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000858 0.001800 YES
RMS Displacement 0.000629 0.001200 YES
</pre>

<pre>
Low frequencies --- -12.3845 -12.3781 -5.6129 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NI3-OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond length = 2.184 Å

==Project==
===Isomer 1===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_1.LOG|log file]]

<pre>
Al2_1
File Name = AL2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43283094 a.u.
RMS Gradient Norm = 0.00002738 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D2H
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000402 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<pre>
Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565
Low frequencies --- 16.6689 62.3371 84.7970
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 1</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Isomer 2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_2_1.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43792379 a.u.
RMS Gradient Norm = 0.00013242 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0276 Debye
Point Group = C1
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000318 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.000554 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873
Low frequencies --- 18.7371 47.6135 71.2551
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===

-571.43792379 a.u.--571.43283094 a.u. = -0.00509 a.u. = -13.4 kJmol-1

Isomer 2 is lower in energy. This is because the large bromine atoms are not the bridging species, and are not forced into close proximity causing steric clashes.

===AlBrCl2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL.LOG|log file]]

<pre>
Al
File Name = Al
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -285.70300759 a.u.
RMS Gradient Norm = 0.00005532 a.u.
Imaginary Freq = 0
Dipole Moment = 0.3536 Debye
Point Group = CS
Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000729 0.001800 YES
RMS Displacement 0.000610 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0024 -0.0024 -0.0020 1.8269 2.9309 4.9652
Low frequencies --- 119.7790 132.7679 182.5577
</pre>

<jmol><jmolApplet>
<title>AlBrCl2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Dissociation Energy===
ΔE = E(Al2Br2Cl4) - 2 x E(AlBrCl2) =

Rlk3917 inorganic computational

2019-05-03T12:16:09Z

Rlk3917: /* Dissociation Energy */

== BH3 ==
B3LYP 6-31Gd/p

<pre> BH3 frequency and MOs
File Name = RKW-BH3-FREQ
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -26.61532348 a.u.
RMS Gradient Norm = 0.00007899 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds.
</pre>

<pre> Item Value Threshold Converged?
Maximum Force 0.000158 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.000622 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
</pre>

Link to [[Media:RKW-BH3-FREQ.LOG|log file]]

<pre> Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951</pre>

<jmol><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RKW-BH3-FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrations===

{| class="wikitable"
! scope="col"| #
! scope="col"| Frequency / cm-1
! scope="col"| Intensity
|-
|1
|1164
|92
|-
|2
|1214
|14
|-
|3
|1214
|14
|-
|4
|2580
|0
|-
|5
|2713
|126
|-
|6
|2713
|126
|}

[[File:rkw-BH3.png|PNG]]

The 4th vibration is IR inactive, as this corresponds to the symmetrical stretch of all three B-H bonds.

[[File:rkw-BH3_stretch.png|400px|PNG]]

===MOs===

[[File:rkw-BH3-MO-diagram.png|800px|PNG]]

Molecular Orbital diagram from: P. Hunt's tutorial notes, http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf, (accessed May 2019)

The calculated molecular orbitals do not deviate significantly from those derived through a qualitative approach, showing that it is a powerful tool for the approximate determination of molecular orbitals.

==NH3 & NH3BH3==
===NH3===
B3LYP 6-31Gd/p

<pre>
NH3
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000323 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8465 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3.LOG|log file]]

<pre>
Low frequencies --- -0.0127 -0.0022 0.0006 7.1034 8.1048 8.1051
Low frequencies --- 1089.3834 1693.9368 1693.9368
</pre>

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

===NH3BH3===

B3LYP 6-31Gd/p

<pre>
NH3BH3
File Name = NH3BH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -83.22468892 a.u.
RMS Gradient Norm = 0.00005935 a.u.
Imaginary Freq = 0
Dipole Moment = 5.5651 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000570 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3BH3.LOG|log file]]

<pre>
Low frequencies --- -0.0253 -0.0031 0.0004 17.0476 17.0501 36.9367
Low frequencies --- 265.7521 632.2129 639.3374
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NH3BH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===
E(BH3)=-26.61532 a.u.
E(NH3)=-56.55777 a.u.
E(NH3BH3)=-83.22469 a.u.

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]=-83.22469-(-26.61532-56.55777)
=-0.05160 a.u
=-135 kJmol-1

This is a weak bond, compared with a C-C bond in the analagous ethane which is ~360 kJmol-1.

==NI3==
B3LYP/6-31G(d,p)LANL2DZ

Link to [[Media:Rkw-NI3-OPTIMISATION.LOG|log file]]

<pre>
NI3 optimisation
File Name = NI3-OPTIMISATION
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -88.80858845 a.u.
RMS Gradient Norm = 0.00004431 a.u.
Imaginary Freq =
Dipole Moment = 1.3092 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000858 0.001800 YES
RMS Displacement 0.000629 0.001200 YES
</pre>

<pre>
Low frequencies --- -12.3845 -12.3781 -5.6129 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NI3-OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond length = 2.184 Å

==Project==
===Isomer 1===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_1.LOG|log file]]

<pre>
Al2_1
File Name = AL2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43283094 a.u.
RMS Gradient Norm = 0.00002738 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D2H
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000402 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<pre>
Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565
Low frequencies --- 16.6689 62.3371 84.7970
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 1</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Isomer 2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_2_1.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43792379 a.u.
RMS Gradient Norm = 0.00013242 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0276 Debye
Point Group = C1
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000318 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.000554 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873
Low frequencies --- 18.7371 47.6135 71.2551
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===

-571.43792379 a.u.--571.43283094 a.u. = -0.00509 a.u. = -13.4 kJmol-1

Isomer 2 is lower in energy. This is because the large bromine atoms are not the bridging species, and are not forced into close proximity causing steric clashes.

===AlBrCl2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL.LOG|log file]]

<pre>
Al
File Name = Al
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -285.70300759 a.u.
RMS Gradient Norm = 0.00005532 a.u.
Imaginary Freq = 0
Dipole Moment = 0.3536 Debye
Point Group = CS
Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000729 0.001800 YES
RMS Displacement 0.000610 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0024 -0.0024 -0.0020 1.8269 2.9309 4.9652
Low frequencies --- 119.7790 132.7679 182.5577
</pre>

<jmol><jmolApplet>
<title>AlBrCl2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Dissociation Energy===
ΔE = E(Al2Br2Cl4) - E(AlBrCl2)

Rlk3917 inorganic computational

2019-05-03T12:14:40Z

Rlk3917: /* Project */

== BH3 ==
B3LYP 6-31Gd/p

<pre> BH3 frequency and MOs
File Name = RKW-BH3-FREQ
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -26.61532348 a.u.
RMS Gradient Norm = 0.00007899 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds.
</pre>

<pre> Item Value Threshold Converged?
Maximum Force 0.000158 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.000622 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
</pre>

Link to [[Media:RKW-BH3-FREQ.LOG|log file]]

<pre> Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951</pre>

<jmol><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RKW-BH3-FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrations===

{| class="wikitable"
! scope="col"| #
! scope="col"| Frequency / cm-1
! scope="col"| Intensity
|-
|1
|1164
|92
|-
|2
|1214
|14
|-
|3
|1214
|14
|-
|4
|2580
|0
|-
|5
|2713
|126
|-
|6
|2713
|126
|}

[[File:rkw-BH3.png|PNG]]

The 4th vibration is IR inactive, as this corresponds to the symmetrical stretch of all three B-H bonds.

[[File:rkw-BH3_stretch.png|400px|PNG]]

===MOs===

[[File:rkw-BH3-MO-diagram.png|800px|PNG]]

Molecular Orbital diagram from: P. Hunt's tutorial notes, http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf, (accessed May 2019)

The calculated molecular orbitals do not deviate significantly from those derived through a qualitative approach, showing that it is a powerful tool for the approximate determination of molecular orbitals.

==NH3 & NH3BH3==
===NH3===
B3LYP 6-31Gd/p

<pre>
NH3
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000323 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8465 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3.LOG|log file]]

<pre>
Low frequencies --- -0.0127 -0.0022 0.0006 7.1034 8.1048 8.1051
Low frequencies --- 1089.3834 1693.9368 1693.9368
</pre>

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

===NH3BH3===

B3LYP 6-31Gd/p

<pre>
NH3BH3
File Name = NH3BH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -83.22468892 a.u.
RMS Gradient Norm = 0.00005935 a.u.
Imaginary Freq = 0
Dipole Moment = 5.5651 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000570 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3BH3.LOG|log file]]

<pre>
Low frequencies --- -0.0253 -0.0031 0.0004 17.0476 17.0501 36.9367
Low frequencies --- 265.7521 632.2129 639.3374
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NH3BH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===
E(BH3)=-26.61532 a.u.
E(NH3)=-56.55777 a.u.
E(NH3BH3)=-83.22469 a.u.

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]=-83.22469-(-26.61532-56.55777)
=-0.05160 a.u
=-135 kJmol-1

This is a weak bond, compared with a C-C bond in the analagous ethane which is ~360 kJmol-1.

==NI3==
B3LYP/6-31G(d,p)LANL2DZ

Link to [[Media:Rkw-NI3-OPTIMISATION.LOG|log file]]

<pre>
NI3 optimisation
File Name = NI3-OPTIMISATION
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -88.80858845 a.u.
RMS Gradient Norm = 0.00004431 a.u.
Imaginary Freq =
Dipole Moment = 1.3092 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000858 0.001800 YES
RMS Displacement 0.000629 0.001200 YES
</pre>

<pre>
Low frequencies --- -12.3845 -12.3781 -5.6129 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NI3-OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond length = 2.184 Å

==Project==
===Isomer 1===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_1.LOG|log file]]

<pre>
Al2_1
File Name = AL2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43283094 a.u.
RMS Gradient Norm = 0.00002738 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D2H
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000402 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<pre>
Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565
Low frequencies --- 16.6689 62.3371 84.7970
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 1</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Isomer 2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_2_1.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43792379 a.u.
RMS Gradient Norm = 0.00013242 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0276 Debye
Point Group = C1
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000318 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.000554 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873
Low frequencies --- 18.7371 47.6135 71.2551
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===

-571.43792379 a.u.--571.43283094 a.u. = -0.00509 a.u. = -13.4 kJmol-1

Isomer 2 is lower in energy. This is because the large bromine atoms are not the bridging species, and are not forced into close proximity causing steric clashes.

===AlBrCl2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL.LOG|log file]]

<pre>
Al
File Name = Al
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -285.70300759 a.u.
RMS Gradient Norm = 0.00005532 a.u.
Imaginary Freq = 0
Dipole Moment = 0.3536 Debye
Point Group = CS
Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000729 0.001800 YES
RMS Displacement 0.000610 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0024 -0.0024 -0.0020 1.8269 2.9309 4.9652
Low frequencies --- 119.7790 132.7679 182.5577
</pre>

<jmol><jmolApplet>
<title>AlBrCl2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Dissociation Energy===

Rlk3917 inorganic computational

2019-05-03T11:58:55Z

Rlk3917: /* AlBrCl2 */

== BH3 ==
B3LYP 6-31Gd/p

<pre> BH3 frequency and MOs
File Name = RKW-BH3-FREQ
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -26.61532348 a.u.
RMS Gradient Norm = 0.00007899 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds.
</pre>

<pre> Item Value Threshold Converged?
Maximum Force 0.000158 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.000622 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
</pre>

Link to [[Media:RKW-BH3-FREQ.LOG|log file]]

<pre> Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951</pre>

<jmol><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RKW-BH3-FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrations===

{| class="wikitable"
! scope="col"| #
! scope="col"| Frequency / cm-1
! scope="col"| Intensity
|-
|1
|1164
|92
|-
|2
|1214
|14
|-
|3
|1214
|14
|-
|4
|2580
|0
|-
|5
|2713
|126
|-
|6
|2713
|126
|}

[[File:rkw-BH3.png|PNG]]

The 4th vibration is IR inactive, as this corresponds to the symmetrical stretch of all three B-H bonds.

[[File:rkw-BH3_stretch.png|400px|PNG]]

===MOs===

[[File:rkw-BH3-MO-diagram.png|800px|PNG]]

Molecular Orbital diagram from: P. Hunt's tutorial notes, http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf, (accessed May 2019)

The calculated molecular orbitals do not deviate significantly from those derived through a qualitative approach, showing that it is a powerful tool for the approximate determination of molecular orbitals.

==NH3 & NH3BH3==
===NH3===
B3LYP 6-31Gd/p

<pre>
NH3
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000323 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8465 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3.LOG|log file]]

<pre>
Low frequencies --- -0.0127 -0.0022 0.0006 7.1034 8.1048 8.1051
Low frequencies --- 1089.3834 1693.9368 1693.9368
</pre>

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

===NH3BH3===

B3LYP 6-31Gd/p

<pre>
NH3BH3
File Name = NH3BH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -83.22468892 a.u.
RMS Gradient Norm = 0.00005935 a.u.
Imaginary Freq = 0
Dipole Moment = 5.5651 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000570 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3BH3.LOG|log file]]

<pre>
Low frequencies --- -0.0253 -0.0031 0.0004 17.0476 17.0501 36.9367
Low frequencies --- 265.7521 632.2129 639.3374
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NH3BH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===
E(BH3)=-26.61532 a.u.
E(NH3)=-56.55777 a.u.
E(NH3BH3)=-83.22469 a.u.

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]=-83.22469-(-26.61532-56.55777)
=-0.05160 a.u
=-135 kJmol-1

This is a weak bond, compared with a C-C bond in the analagous ethane which is ~360 kJmol-1.

==NI3==
B3LYP/6-31G(d,p)LANL2DZ

Link to [[Media:Rkw-NI3-OPTIMISATION.LOG|log file]]

<pre>
NI3 optimisation
File Name = NI3-OPTIMISATION
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -88.80858845 a.u.
RMS Gradient Norm = 0.00004431 a.u.
Imaginary Freq =
Dipole Moment = 1.3092 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000858 0.001800 YES
RMS Displacement 0.000629 0.001200 YES
</pre>

<pre>
Low frequencies --- -12.3845 -12.3781 -5.6129 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NI3-OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond length = 2.184 Å

==Project==
===Isomer 1===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_1.LOG|log file]]

<pre>
Al2_1
File Name = AL2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43283094 a.u.
RMS Gradient Norm = 0.00002738 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D2H
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000402 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<pre>
Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565
Low frequencies --- 16.6689 62.3371 84.7970
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 1</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Isomer 2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_2_1.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43792379 a.u.
RMS Gradient Norm = 0.00013242 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0276 Debye
Point Group = C1
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000318 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.000554 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873
Low frequencies --- 18.7371 47.6135 71.2551
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===

-571.43792379 a.u.--571.43283094 a.u. = -0.00509 a.u. = -13.4 kJmol-1

Isomer 2 is lower in energy. This is because the large bromine atoms are not the bridging species, and are not forced into close proximity causing steric clashes.

===AlBrCl2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL.LOG|log file]]

<pre>
Al
File Name = Al
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -285.70300759 a.u.
RMS Gradient Norm = 0.00005532 a.u.
Imaginary Freq = 0
Dipole Moment = 0.3536 Debye
Point Group = CS
Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000729 0.001800 YES
RMS Displacement 0.000610 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0024 -0.0024 -0.0020 1.8269 2.9309 4.9652
Low frequencies --- 119.7790 132.7679 182.5577
</pre>

<jmol><jmolApplet>
<title>AlBrCl2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL.LOG</uploadedFileContents>
</jmolApplet></jmol>

Rlk3917 inorganic computational

2019-05-03T11:56:13Z

Rlk3917: /* Project */

== BH3 ==
B3LYP 6-31Gd/p

<pre> BH3 frequency and MOs
File Name = RKW-BH3-FREQ
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -26.61532348 a.u.
RMS Gradient Norm = 0.00007899 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds.
</pre>

<pre> Item Value Threshold Converged?
Maximum Force 0.000158 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.000622 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
</pre>

Link to [[Media:RKW-BH3-FREQ.LOG|log file]]

<pre> Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951</pre>

<jmol><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RKW-BH3-FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrations===

{| class="wikitable"
! scope="col"| #
! scope="col"| Frequency / cm-1
! scope="col"| Intensity
|-
|1
|1164
|92
|-
|2
|1214
|14
|-
|3
|1214
|14
|-
|4
|2580
|0
|-
|5
|2713
|126
|-
|6
|2713
|126
|}

[[File:rkw-BH3.png|PNG]]

The 4th vibration is IR inactive, as this corresponds to the symmetrical stretch of all three B-H bonds.

[[File:rkw-BH3_stretch.png|400px|PNG]]

===MOs===

[[File:rkw-BH3-MO-diagram.png|800px|PNG]]

Molecular Orbital diagram from: P. Hunt's tutorial notes, http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf, (accessed May 2019)

The calculated molecular orbitals do not deviate significantly from those derived through a qualitative approach, showing that it is a powerful tool for the approximate determination of molecular orbitals.

==NH3 & NH3BH3==
===NH3===
B3LYP 6-31Gd/p

<pre>
NH3
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000323 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8465 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3.LOG|log file]]

<pre>
Low frequencies --- -0.0127 -0.0022 0.0006 7.1034 8.1048 8.1051
Low frequencies --- 1089.3834 1693.9368 1693.9368
</pre>

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

===NH3BH3===

B3LYP 6-31Gd/p

<pre>
NH3BH3
File Name = NH3BH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -83.22468892 a.u.
RMS Gradient Norm = 0.00005935 a.u.
Imaginary Freq = 0
Dipole Moment = 5.5651 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000570 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3BH3.LOG|log file]]

<pre>
Low frequencies --- -0.0253 -0.0031 0.0004 17.0476 17.0501 36.9367
Low frequencies --- 265.7521 632.2129 639.3374
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NH3BH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===
E(BH3)=-26.61532 a.u.
E(NH3)=-56.55777 a.u.
E(NH3BH3)=-83.22469 a.u.

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]=-83.22469-(-26.61532-56.55777)
=-0.05160 a.u
=-135 kJmol-1

This is a weak bond, compared with a C-C bond in the analagous ethane which is ~360 kJmol-1.

==NI3==
B3LYP/6-31G(d,p)LANL2DZ

Link to [[Media:Rkw-NI3-OPTIMISATION.LOG|log file]]

<pre>
NI3 optimisation
File Name = NI3-OPTIMISATION
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -88.80858845 a.u.
RMS Gradient Norm = 0.00004431 a.u.
Imaginary Freq =
Dipole Moment = 1.3092 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000858 0.001800 YES
RMS Displacement 0.000629 0.001200 YES
</pre>

<pre>
Low frequencies --- -12.3845 -12.3781 -5.6129 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NI3-OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond length = 2.184 Å

==Project==
===Isomer 1===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_1.LOG|log file]]

<pre>
Al2_1
File Name = AL2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43283094 a.u.
RMS Gradient Norm = 0.00002738 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D2H
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000402 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<pre>
Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565
Low frequencies --- 16.6689 62.3371 84.7970
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 1</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Isomer 2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_2_1.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43792379 a.u.
RMS Gradient Norm = 0.00013242 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0276 Debye
Point Group = C1
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000318 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.000554 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873
Low frequencies --- 18.7371 47.6135 71.2551
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===

-571.43792379 a.u.--571.43283094 a.u. = -0.00509 a.u. = -13.4 kJmol-1

Isomer 2 is lower in energy. This is because the large bromine atoms are not the bridging species, and are not forced into close proximity causing steric clashes.

===AlBrCl2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Bas
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force
</pre>

<pre>
Low frequencies --- -3.7118

<jmol><jmolApplet>
<title>AlBrCl2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL.LOG</uploadedFileContents>
</jmolApplet></jmol>

File:Rkw-AL.LOG

2019-05-03T11:55:22Z

Rlk3917:

Rlk3917 inorganic computational

2019-05-03T11:36:47Z

Rlk3917: /* Relative Energy */

== BH3 ==
B3LYP 6-31Gd/p

<pre> BH3 frequency and MOs
File Name = RKW-BH3-FREQ
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -26.61532348 a.u.
RMS Gradient Norm = 0.00007899 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds.
</pre>

<pre> Item Value Threshold Converged?
Maximum Force 0.000158 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.000622 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
</pre>

Link to [[Media:RKW-BH3-FREQ.LOG|log file]]

<pre> Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951</pre>

<jmol><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RKW-BH3-FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrations===

{| class="wikitable"
! scope="col"| #
! scope="col"| Frequency / cm-1
! scope="col"| Intensity
|-
|1
|1164
|92
|-
|2
|1214
|14
|-
|3
|1214
|14
|-
|4
|2580
|0
|-
|5
|2713
|126
|-
|6
|2713
|126
|}

[[File:rkw-BH3.png|PNG]]

The 4th vibration is IR inactive, as this corresponds to the symmetrical stretch of all three B-H bonds.

[[File:rkw-BH3_stretch.png|400px|PNG]]

===MOs===

[[File:rkw-BH3-MO-diagram.png|800px|PNG]]

Molecular Orbital diagram from: P. Hunt's tutorial notes, http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf, (accessed May 2019)

The calculated molecular orbitals do not deviate significantly from those derived through a qualitative approach, showing that it is a powerful tool for the approximate determination of molecular orbitals.

==NH3 & NH3BH3==
===NH3===
B3LYP 6-31Gd/p

<pre>
NH3
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000323 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8465 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3.LOG|log file]]

<pre>
Low frequencies --- -0.0127 -0.0022 0.0006 7.1034 8.1048 8.1051
Low frequencies --- 1089.3834 1693.9368 1693.9368
</pre>

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

===NH3BH3===

B3LYP 6-31Gd/p

<pre>
NH3BH3
File Name = NH3BH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -83.22468892 a.u.
RMS Gradient Norm = 0.00005935 a.u.
Imaginary Freq = 0
Dipole Moment = 5.5651 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000570 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3BH3.LOG|log file]]

<pre>
Low frequencies --- -0.0253 -0.0031 0.0004 17.0476 17.0501 36.9367
Low frequencies --- 265.7521 632.2129 639.3374
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NH3BH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===
E(BH3)=-26.61532 a.u.
E(NH3)=-56.55777 a.u.
E(NH3BH3)=-83.22469 a.u.

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]=-83.22469-(-26.61532-56.55777)
=-0.05160 a.u
=-135 kJmol-1

This is a weak bond, compared with a C-C bond in the analagous ethane which is ~360 kJmol-1.

==NI3==
B3LYP/6-31G(d,p)LANL2DZ

Link to [[Media:Rkw-NI3-OPTIMISATION.LOG|log file]]

<pre>
NI3 optimisation
File Name = NI3-OPTIMISATION
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -88.80858845 a.u.
RMS Gradient Norm = 0.00004431 a.u.
Imaginary Freq =
Dipole Moment = 1.3092 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000858 0.001800 YES
RMS Displacement 0.000629 0.001200 YES
</pre>

<pre>
Low frequencies --- -12.3845 -12.3781 -5.6129 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NI3-OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond length = 2.184 Å

==Project==
===Isomer 1===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_1.LOG|log file]]

<pre>
Al2_1
File Name = AL2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43283094 a.u.
RMS Gradient Norm = 0.00002738 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D2H
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000402 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<pre>
Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565
Low frequencies --- 16.6689 62.3371 84.7970
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 1</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Isomer 2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_2_1.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43792379 a.u.
RMS Gradient Norm = 0.00013242 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0276 Debye
Point Group = C1
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000318 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.000554 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873
Low frequencies --- 18.7371 47.6135 71.2551
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===

-571.43792379 a.u.--571.43283094 a.u. = -0.00509 a.u. = -13.4 kJmol-1

Isomer 2 is lower in energy. This is because the large bromine atoms are not the bridging species, and are not forced into close proximity causing steric clashes.

Rlk3917 inorganic computational

2019-05-03T11:34:34Z

Rlk3917: /* Relative Energy */

== BH3 ==
B3LYP 6-31Gd/p

<pre> BH3 frequency and MOs
File Name = RKW-BH3-FREQ
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -26.61532348 a.u.
RMS Gradient Norm = 0.00007899 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds.
</pre>

<pre> Item Value Threshold Converged?
Maximum Force 0.000158 0.000450 YES
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.000622 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
</pre>

Link to [[Media:RKW-BH3-FREQ.LOG|log file]]

<pre> Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951</pre>

<jmol><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RKW-BH3-FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrations===

{| class="wikitable"
! scope="col"| #
! scope="col"| Frequency / cm-1
! scope="col"| Intensity
|-
|1
|1164
|92
|-
|2
|1214
|14
|-
|3
|1214
|14
|-
|4
|2580
|0
|-
|5
|2713
|126
|-
|6
|2713
|126
|}

[[File:rkw-BH3.png|PNG]]

The 4th vibration is IR inactive, as this corresponds to the symmetrical stretch of all three B-H bonds.

[[File:rkw-BH3_stretch.png|400px|PNG]]

===MOs===

[[File:rkw-BH3-MO-diagram.png|800px|PNG]]

Molecular Orbital diagram from: P. Hunt's tutorial notes, http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf, (accessed May 2019)

The calculated molecular orbitals do not deviate significantly from those derived through a qualitative approach, showing that it is a powerful tool for the approximate determination of molecular orbitals.

==NH3 & NH3BH3==
===NH3===
B3LYP 6-31Gd/p

<pre>
NH3
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000323 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8465 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3.LOG|log file]]

<pre>
Low frequencies --- -0.0127 -0.0022 0.0006 7.1034 8.1048 8.1051
Low frequencies --- 1089.3834 1693.9368 1693.9368
</pre>

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

===NH3BH3===

B3LYP 6-31Gd/p

<pre>
NH3BH3
File Name = NH3BH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -83.22468892 a.u.
RMS Gradient Norm = 0.00005935 a.u.
Imaginary Freq = 0
Dipole Moment = 5.5651 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000570 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>

Link to [[Media:Rkw-NH3BH3.LOG|log file]]

<pre>
Low frequencies --- -0.0253 -0.0031 0.0004 17.0476 17.0501 36.9367
Low frequencies --- 265.7521 632.2129 639.3374
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NH3BH3.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===
E(BH3)=-26.61532 a.u.
E(NH3)=-56.55777 a.u.
E(NH3BH3)=-83.22469 a.u.

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]=-83.22469-(-26.61532-56.55777)
=-0.05160 a.u
=-135 kJmol-1

This is a weak bond, compared with a C-C bond in the analagous ethane which is ~360 kJmol-1.

==NI3==
B3LYP/6-31G(d,p)LANL2DZ

Link to [[Media:Rkw-NI3-OPTIMISATION.LOG|log file]]

<pre>
NI3 optimisation
File Name = NI3-OPTIMISATION
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -88.80858845 a.u.
RMS Gradient Norm = 0.00004431 a.u.
Imaginary Freq =
Dipole Moment = 1.3092 Debye
Point Group = C3V
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000858 0.001800 YES
RMS Displacement 0.000629 0.001200 YES
</pre>

<pre>
Low frequencies --- -12.3845 -12.3781 -5.6129 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333
</pre>

<jmol><jmolApplet>
<title>NH3BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-NI3-OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond length = 2.184 Å

==Project==
===Isomer 1===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_1.LOG|log file]]

<pre>
Al2_1
File Name = AL2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43283094 a.u.
RMS Gradient Norm = 0.00002738 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D2H
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000402 0.001800 YES
RMS Displacement 0.000113 0.001200 YES
</pre>

<pre>
Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565
Low frequencies --- 16.6689 62.3371 84.7970
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 1</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Isomer 2===
Method:B3LYP/ Al 6-31G(d,p); Cl, Br LANL2DZ

Link to [[Media:Rkw-AL2_2_1.LOG|log file]]

<pre>
Al2_2
File Name = Al2_2_1
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = Gen
Charge = 0
Spin = Singlet
E(RB3LYP) = -571.43792379 a.u.
RMS Gradient Norm = 0.00013242 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0276 Debye
Point Group = C1
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
</pre>

<pre>
Item Value Threshold Converged?
Maximum Force 0.000318 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.000554 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873
Low frequencies --- 18.7371 47.6135 71.2551
</pre>

<jmol><jmolApplet>
<title>Al2Br2Cl4 Isomer 2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>Rkw-AL2_2_1.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Relative Energy===

-571.43792379 a.u.--571.43283094 a.u. = -0.00509 a.u. = -13.4 kJmol-1