WebMO Job Summary

324218: benzyl bromide cation, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H6Br(1+)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -2841.77211581 Hartree
ZPE 0.108191 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2841.657139 Hartree
Enthalpy -2841.656195 Hartree
Free Energy -2841.696507 Hartree
Cv 25.228 cal/mol-K
Entropy 84.844 cal/mol-K
Dipole Moment 4.0806 Debye
Server batch (331971)
CPU time 478.1 sec

Geometry Sequence Energies

Step Energy  
0 -2841.72933618  
1 -2841.76404019  
2 -2841.76803352  
3 -2841.77195605  
4 -2841.77211164  
5 -2841.77211581  
6 -2841.77211581  
7 -2841.77211581  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.80276 0.16020282939
b 0.65094 0.02171302121
c 0.57325 0.01912156176

Partial Charges

Atom Symbol Charge
1 C -0.149075  
2 C 0.173460  
3 C -0.127830  
4 C -0.117096  
5 C -0.077197  
6 C -0.116666  
7 C -0.120301  
8 H 0.215714  
9 H 0.216102  
10 H 0.224208  
11 H 0.216555  
12 H 0.212688  
13 Br 0.183671  
14 H 0.265767  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 96.2706 0.0130
2 A' 157.4062 0.8955
3 A" 240.4714 4.8243
4 A' 307.5006 3.4659
5 A" 391.2568 0.0292
6 A" 444.4878 3.2022
7 A' 572.2650 13.1750
8 A' 609.9377 6.2614
9 A" 649.2917 36.9580
10 A' 754.9836 80.1733
11 A" 792.9796 25.2844
12 A" 843.1385 2.2002
13 A' 890.0296 26.4488
14 A" 923.9167 17.9795
15 A" 1000.2206 2.5196
16 A' 1004.1366 18.6023
17 A" 1013.3578 0.0357
18 A' 1035.7490 3.4503
19 A" 1047.8524 1.0567
20 A' 1132.6989 6.5579
21 A' 1209.4693 6.4880
22 A' 1222.8936 45.8479
23 A' 1259.9885 17.5081
24 A' 1373.6294 23.3798
25 A' 1420.8004 28.3666
26 A' 1449.5276 240.0117
27 A' 1491.1993 84.0122
28 A' 1542.4701 105.7266
29 A' 1591.6978 1.1212
30 A' 1654.2599 312.4267
31 A' 3215.5698 0.3195
32 A' 3219.2888 3.5779
33 A' 3220.8982 3.8814
34 A' 3229.9360 0.9784
35 A' 3238.7582 1.7023
36 A' 3241.8941 0.3215
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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