WebMO Job Summary

272945: C9H11Br 1-bromo-1-phenylpropane TS B<-->C, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method B3LYP
Stoichiometry C9H11Br
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2923.83153241 Hartree
ZPE 0.174789 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2923.647568 Hartree
Enthalpy -2923.646624 Hartree
Free Energy -2923.692845 Hartree
Cv 34.869 cal/mol-K
Entropy 97.280 cal/mol-K
Dipole Moment 2.4877 Debye
Server class (273889)
CPU time 8585.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2923.83155821  
1 -2923.83155593  
2 -2923.83152810  
3 -2923.83153177  
4 -2923.83153239  
5 -2923.83153241  
6 -2923.83153241  
7 -2923.83153241  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.33755 0.04461586555
b 0.58162 0.01940075490
c 0.48286 0.01610647590

Partial Charges

Atom Symbol Charge
1 C 1.333236  
2 C -0.147114  
3 C -0.130060  
4 C -0.533855  
5 H 0.120702  
6 H 0.130204  
7 H 0.122035  
8 C -0.398791  
9 C -0.135155  
10 C -0.106091  
11 C -0.209187  
12 C -0.732547  
13 H 0.098809  
14 H 0.086953  
15 H 0.086355  
16 H 0.086738  
17 H 0.082716  
18 H 0.107888  
19 H 0.124496  
20 Br -0.107912  
21 H 0.120580  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -89.8277 0.0742
2 A 41.6348 0.0808
3 A 86.2032 1.1616
4 A 163.1752 0.1775
5 A 211.0335 0.4418
6 A 236.8441 2.4747
7 A 282.2168 4.3074
8 A 295.6388 0.3145
9 A 395.5079 2.3677
10 A 414.0031 0.2923
11 A 506.9877 11.6956
12 A 577.6446 40.6252
13 A 632.5466 3.3141
14 A 651.7173 23.7995
15 A 709.0742 45.9379
16 A 765.2446 12.1159
17 A 785.0171 8.4843
18 A 827.6472 12.3629
19 A 851.0462 0.1033
20 A 916.1073 4.9616
21 A 939.4335 0.9248
22 A 978.8562 0.0860
23 A 998.9438 0.0198
24 A 1020.3035 0.4727
25 A 1031.8093 1.0373
26 A 1050.5898 2.9649
27 A 1089.1480 1.5915
28 A 1102.2309 3.0048
29 A 1121.1949 4.6652
30 A 1184.3322 0.4841
31 A 1196.0093 26.8444
32 A 1206.7957 0.6044
33 A 1225.2995 15.6047
34 A 1287.1996 2.5624
35 A 1312.8780 8.6648
36 A 1344.6199 2.8470
37 A 1361.5994 0.0965
38 A 1397.7816 2.8877
39 A 1414.9125 3.2125
40 A 1490.8882 7.1919
41 A 1494.1662 0.4203
42 A 1500.9053 9.0664
43 A 1505.9127 9.7112
44 A 1531.3170 5.4060
45 A 1621.8757 0.7866
46 A 1640.3911 0.1799
47 A 3023.1595 24.9612
48 A 3053.3306 9.0375
49 A 3075.8520 8.0134
50 A 3090.2979 27.5318
51 A 3102.5478 24.0245
52 A 3117.6645 4.5459
53 A 3157.6225 4.5876
54 A 3163.4767 0.0345
55 A 3172.1262 9.4935
56 A 3179.8817 21.0915
57 A 3188.8076 11.8148
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU