WebMO Job Summary
262236: C6H15B Markovnikov TS, Transition State Optimization - Gaussian
Raw Output
Save Notes
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
-262.55889977 Hartree
ZPE
0.195289 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-262.354503 Hartree
Enthalpy
-262.353559 Hartree
Free Energy
-262.395990 Hartree
C
v
35.392 cal/mol-K
Entropy
89.305 cal/mol-K
Dipole Moment
3.0908 Debye
Server
class (263181)
CPU time
7078.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-262.558921847
1
-262.558904058
2
-262.558900194
3
-262.558899770
4
-262.558899770
5
-262.558899770
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.53767
0.11800396927
b
1.91384
0.06383883080
c
1.78392
0.05950516607
Partial Charges
Atom
Symbol
Charge
1
C
-0.316547
2
B
-0.091139
3
H
-0.037852
4
H
0.035034
5
H
-0.044064
6
C
-0.099331
7
C
0.557797
8
C
-0.493089
9
H
0.124884
10
H
0.121671
11
H
0.129058
12
C
-0.525333
13
H
0.123026
14
H
0.116087
15
H
0.151817
16
C
-0.490217
17
H
0.121744
18
H
0.137706
19
H
0.119721
20
H
0.126515
21
H
0.109297
22
H
0.123213
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-208.0835
43.5013
2
A
77.0756
1.9289
3
A
195.4981
6.4084
4
A
215.8620
0.1532
5
A
251.7743
0.0758
6
A
265.2267
0.9559
7
A
275.6911
0.6585
8
A
302.5213
1.3325
9
A
335.4512
4.7800
10
A
359.0725
0.4492
11
A
387.4552
0.1100
12
A
449.5991
8.4680
13
A
509.8625
1.6328
14
A
610.2903
15.1192
15
A
697.7068
8.8062
16
A
709.9280
3.6276
17
A
796.0701
6.4518
18
A
858.1148
8.8381
19
A
900.9991
2.9195
20
A
932.1877
0.2154
21
A
940.5803
0.4828
22
A
968.5934
0.0256
23
A
1010.1735
22.2550
24
A
1016.0722
1.0398
25
A
1040.1685
2.0418
26
A
1061.2755
8.9116
27
A
1090.8154
14.5554
28
A
1122.7433
6.5131
29
A
1142.0917
1.0695
30
A
1177.7601
69.5060
31
A
1219.7482
5.0810
32
A
1237.1820
7.1522
33
A
1279.2874
3.4727
34
A
1309.2830
2.5287
35
A
1399.2633
7.6413
36
A
1405.0755
9.4872
37
A
1420.6520
3.4791
38
A
1448.1862
2.4484
39
A
1482.1921
0.2349
40
A
1488.3499
0.5680
41
A
1491.5428
0.2966
42
A
1504.8286
6.4362
43
A
1508.0197
9.6509
44
A
1523.1912
15.8841
45
A
1557.1768
15.0677
46
A
2416.0234
20.7890
47
A
2530.2083
82.6960
48
A
2619.1340
118.5741
49
A
3020.8098
20.6083
50
A
3025.1006
29.3108
51
A
3035.2233
14.6064
52
A
3081.1565
0.7554
53
A
3085.7154
33.5178
54
A
3088.8031
22.7152
55
A
3094.8563
27.4363
56
A
3097.6190
32.2278
57
A
3110.6020
17.1552
58
A
3142.4543
5.2074
59
A
3158.5998
2.5097
60
A
3241.2119
2.4978
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808)