WebMO Job Summary

262235: C6H15B Markovnikov TS, Transition State Optimization - Gaussian

Calculated Quantities

Expand all

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 -262.558951694 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
Cv 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  

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

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