WebMO Job Summary

261945: C6H5Br bromobenzene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C6H5Br
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -2805.85649299 Hartree
ZPE 0.090103 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2805.760659 Hartree
Enthalpy -2805.759715 Hartree
Free Energy -2805.796639 Hartree
Cv 21.457 cal/mol-K
Entropy 77.715 cal/mol-K
Dipole Moment 1.8705 Debye
Server class (262890)
CPU time 1114.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2805.85011482  
1 -2805.85639840  
2 -2805.85648818  
3 -2805.85649299  
4 -2805.85649299  
5 -2805.85649299  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.71394 0.19059652261
b 0.98383 0.03281703638
c 0.83932 0.02799670164

Partial Charges

Atom Symbol Charge
1 C -0.028133  
2 C -0.128063  
3 C -0.028133  
4 C -0.449305  
5 C 0.651977  
6 C -0.449305  
7 H 0.113250  
8 Br -0.064980  
9 H 0.113250  
10 H 0.090520  
11 H 0.088404  
12 H 0.090520  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 167.5964 0.4152
2 B2 249.5426 0.0086
3 A1 314.1558 2.3948
4 A2 415.4332 0.0000
5 B1 471.1454 8.4984
6 B2 629.3123 0.2399
7 A1 683.5035 21.2977
8 B1 696.9405 19.6539
9 B1 750.0659 59.7379
10 A2 844.0820 0.0000
11 B1 921.4879 1.9494
12 A2 977.2786 0.0000
13 B1 995.0877 0.1069
14 A1 1018.9975 5.7775
15 A1 1038.5727 28.7217
16 A1 1083.8864 22.0126
17 B2 1096.0363 4.4076
18 B2 1183.5062 0.0196
19 A1 1201.8170 0.0760
20 B2 1311.6538 0.1319
21 B2 1347.3381 1.3567
22 B2 1477.7969 6.9680
23 A1 1511.4576 38.4417
24 A1 1615.2781 27.8296
25 B2 1620.9044 2.0675
26 A1 3166.2278 0.0834
27 B2 3174.5973 8.9507
28 A1 3187.6374 12.1847
29 B2 3198.6224 4.2568
30 A1 3200.6490 1.5290
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS