WebMO Job Summary

124987: Bromobenzene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C6H5Br
Symmetry C2V
Basis 6-311+G(2d,p)
RM062X Energy -2805.77624843 Hartree
ZPE 0.091088 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2805.679507 Hartree
Enthalpy -2805.678563 Hartree
Free Energy -2805.715326 Hartree
Cv 21.160 cal/mol-K
Entropy 77.373 cal/mol-K
Dipole Moment 1.9160 Debye
Server batch (127426)
CPU time 2208.8 sec

Geometry Sequence Energies

Step Energy  
0 -2805.76224913  
1 -2805.77617708  
2 -2805.77624482  
3 -2805.77624843  
4 -2805.77624843  
5 -2805.77624843  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.73335 0.19124397052
b 0.99623 0.03323065586
c 0.84875 0.02831125258

Partial Charges

Atom Symbol Charge
1 C -0.100043  
2 C -0.164836  
3 C -0.100043  
4 C -0.442186  
5 C 0.648841  
6 C -0.442186  
7 H 0.152054  
8 Br -0.091063  
9 H 0.152054  
10 H 0.130030  
11 H 0.127349  
12 H 0.130030  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 175.2044 0.4769
2 B2 258.1571 0.0097
3 A1 325.6114 1.8646
4 A2 417.5756 0.0000
5 B1 476.7909 8.8569
6 B2 627.9842 0.2162
7 A1 690.3070 19.6007
8 B1 708.5219 22.8970
9 B1 762.5884 59.0703
10 A2 860.7802 0.0000
11 B1 940.2369 2.0781
12 A2 997.8487 0.0000
13 B1 1017.3049 0.1347
14 A1 1019.9405 15.0864
15 A1 1057.8074 14.2540
16 B2 1109.8134 4.4448
17 A1 1110.4211 23.8972
18 B2 1180.8231 0.0006
19 A1 1206.5901 0.0104
20 B2 1318.4748 0.1380
21 B2 1350.0662 1.0583
22 B2 1494.0101 8.2189
23 A1 1525.9089 39.6421
24 A1 1657.7561 27.8328
25 B2 1665.8659 1.5545
26 A1 3186.8543 0.0154
27 B2 3195.1700 4.2076
28 A1 3207.0144 4.1630
29 B2 3217.8796 0.4178
30 A1 3219.6048 1.2394
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST"