WebMO Job Summary
262231: C6H15B anti-Markovnikov TS, Transition State Optimization - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-262.555344367 Hartree
ZPE
0.195505 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-262.350915 Hartree
Enthalpy
-262.349970 Hartree
Free Energy
-262.391867 Hartree
C
v
35.019 cal/mol-K
Entropy
88.178 cal/mol-K
Dipole Moment
2.3996 Debye
Server
class (263176)
CPU time
14368.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-262.523859677
1
-262.545453408
2
-262.552320358
3
-262.554176030
4
-262.552052260
5
-262.554502283
6
-262.552814948
7
-262.551487466
8
-262.551207715
9
-262.554729785
10
-262.555008004
11
-262.555295391
12
-262.554444300
13
-262.555200743
14
-262.554859685
15
-262.555337652
16
-262.555344986
17
-262.555344410
18
-262.555006090
19
-262.555273517
20
-262.555335063
21
-262.555343490
22
-262.555344169
23
-262.555344367
24
-262.555344367
25
-262.555344367
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.51268
0.11717039259
b
1.96308
0.06548130040
c
1.81785
0.06063694905
Partial Charges
Atom
Symbol
Charge
1
C
0.583715
2
C
-0.127715
3
C
-0.374828
4
H
0.146209
5
H
0.154046
6
H
0.097140
7
C
-0.517878
8
H
0.119868
9
H
0.117010
10
H
0.116687
11
C
-0.533155
12
H
0.122624
13
H
0.106271
14
H
0.142484
15
C
-0.453200
16
H
0.113835
17
H
0.134482
18
H
0.117107
19
B
-0.094046
20
H
0.104376
21
H
-0.037606
22
H
-0.037425
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-526.2707
149.0924
2
A
99.1289
3.6151
3
A
210.8520
4.9129
4
A
227.8275
2.2058
5
A
242.4490
0.4031
6
A
279.0483
0.0163
7
A
284.2257
0.4816
8
A
326.7942
1.9292
9
A
335.5543
0.0452
10
A
364.7428
1.3020
11
A
391.8285
0.5074
12
A
452.9995
0.2191
13
A
509.6770
1.1023
14
A
626.8755
4.3893
15
A
699.5715
1.8427
16
A
748.5659
0.9739
17
A
790.4555
0.6688
18
A
868.8720
0.9763
19
A
927.1894
0.0924
20
A
935.7280
1.2481
21
A
959.4797
5.1615
22
A
966.0873
0.5881
23
A
1008.5979
3.5990
24
A
1039.7534
6.1627
25
A
1047.1067
0.3755
26
A
1055.1939
1.8167
27
A
1102.2834
5.0423
28
A
1139.6273
3.3943
29
A
1157.9480
20.9330
30
A
1182.2847
40.6960
31
A
1222.7423
10.5833
32
A
1235.1629
7.5049
33
A
1270.2566
2.0458
34
A
1302.3025
8.8548
35
A
1398.5458
8.8109
36
A
1400.6559
9.4290
37
A
1417.4679
6.7009
38
A
1441.3661
3.3447
39
A
1482.7920
0.2169
40
A
1487.9059
0.2961
41
A
1492.9648
0.6963
42
A
1505.5951
5.8374
43
A
1508.5475
7.6024
44
A
1522.6863
10.5210
45
A
1530.0400
4.3302
46
A
2325.0709
15.1571
47
A
2548.4128
50.5791
48
A
2645.7276
102.0149
49
A
3014.6856
26.6939
50
A
3021.0574
38.5965
51
A
3028.2602
15.0688
52
A
3075.0047
1.1372
53
A
3077.1345
0.4132
54
A
3080.2379
44.2319
55
A
3083.6364
77.1684
56
A
3099.0676
2.5449
57
A
3102.1982
36.6908
58
A
3140.6626
9.3579
59
A
3147.0625
5.3976
60
A
3228.6787
1.0209
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP