WebMO Job Summary

262231: C6H15B anti-Markovnikov TS, Transition State Optimization - Gaussian

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 C6H15B
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
Cv 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  

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

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