WebMO Job Summary
262235: C6H15B Markovnikov TS, Transition State Optimization - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq
Method
B3LYP
Stoichiometry
C
6
H
15
B
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-262.558951694 Hartree
ZPE
0.195513 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-262.353527 Hartree
Enthalpy
-262.352583 Hartree
Free Energy
-262.396868 Hartree
C
v
37.504 cal/mol-K
Entropy
93.207 cal/mol-K
Dipole Moment
3.1504 Debye
Server
class (263180)
CPU time
6155.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-262.558951694
1
-262.558951694
2
-262.558951694
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.51161
0.11713470123
b
1.90764
0.06363202106
c
1.77134
0.05908554244
Partial Charges
Atom
Symbol
Charge
1
C
0.560406
2
C
-0.091913
3
C
-0.306056
4
H
0.112887
5
H
0.133135
6
H
0.121213
7
C
-0.485175
8
H
0.124730
9
H
0.122069
10
H
0.127814
11
C
-0.536627
12
H
0.123352
13
H
0.114690
14
H
0.154039
15
C
-0.487479
16
H
0.120769
17
H
0.138149
18
H
0.118918
19
H
-0.050647
20
B
-0.075951
21
H
-0.037551
22
H
-0.000774
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
75.7812
2.9032
2
A
87.4405
10.1561
3
A
193.9101
6.9280
4
A
217.0693
0.4400
5
A
250.1281
0.2630
6
A
270.4609
0.2018
7
A
287.1388
1.1042
8
A
291.0334
5.5064
9
A
330.6548
6.1919
10
A
358.6250
0.5569
11
A
387.1419
0.5113
12
A
437.6163
9.2732
13
A
507.8351
1.5474
14
A
570.5719
10.5304
15
A
694.1434
15.0380
16
A
710.7856
3.0387
17
A
791.3811
7.5253
18
A
851.4258
9.4668
19
A
894.5280
3.6837
20
A
931.4336
0.1259
21
A
940.9106
0.4691
22
A
968.6353
0.0324
23
A
1007.1760
18.7094
24
A
1014.9249
3.9197
25
A
1039.2768
2.3682
26
A
1059.7007
4.2796
27
A
1090.1303
35.1616
28
A
1108.3177
2.0361
29
A
1154.9117
9.1612
30
A
1174.6190
59.2806
31
A
1217.2895
6.2166
32
A
1237.2583
7.5522
33
A
1282.8726
3.4836
34
A
1318.6918
1.7548
35
A
1398.9984
7.5338
36
A
1404.9325
9.3977
37
A
1423.7716
4.5591
38
A
1451.9611
1.9715
39
A
1482.2517
0.2622
40
A
1488.3369
0.6162
41
A
1491.8418
0.4897
42
A
1505.0326
6.6671
43
A
1508.1953
9.5826
44
A
1523.3658
15.5870
45
A
1580.2907
15.5024
46
A
2474.5404
14.6625
47
A
2529.3200
88.3805
48
A
2608.8425
131.8786
49
A
3020.6591
20.7591
50
A
3025.5615
31.0331
51
A
3034.3154
13.9915
52
A
3080.9310
0.7783
53
A
3085.4044
27.7653
54
A
3088.1203
28.5796
55
A
3094.3188
40.8398
56
A
3101.6931
15.4978
57
A
3108.8343
20.2535
58
A
3144.1491
4.3636
59
A
3163.5697
1.8224
60
A
3247.4087
1.7443
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE