WebMO Job Summary

262236: C6H15B 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 -262.55889977 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
Cv 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  

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

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)