WebMO Job Summary

124553: Bromobenzene radical, 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 C6H4Br(2)
Symmetry C2V
Basis 6-311+G(2d,p)
UM062X Energy -2805.08930891 Hartree
ZPE 0.078096 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2805.005601 Hartree
Enthalpy -2805.004656 Hartree
Free Energy -2805.041956 Hartree
Cv 20.747 cal/mol-K
Entropy 78.504 cal/mol-K
Dipole Moment 1.0482 Debye
Server batch (126992)
CPU time 3218.8 sec

Geometry Sequence Energies

Step Energy  
0 -2805.07552560  
1 -2805.08910984  
2 -2805.08929743  
3 -2805.08930891  
4 -2805.08930891  
5 -2805.08930891  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.65239 0.18854343561
b 1.04052 0.03470801123
c 0.87876 0.02931227843

Partial Charges

Atom Symbol Charge
1 C -0.401814  
2 C 0.614292  
3 C -0.401814  
4 C -0.262953  
5 C 0.213570  
6 C -0.262953  
7 H 0.140697  
8 H 0.140697  
9 H 0.156501  
10 Br -0.092725  
11 H 0.156501  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 186.3177 0.0029
2 B2 260.6970 0.0369
3 A1 328.0950 1.0567
4 A2 409.0689 0.0000
5 B1 467.4744 20.2108
6 B2 612.1008 0.1095
7 A1 681.7720 24.0621
8 B1 694.8699 0.1301
9 B1 806.3172 60.2076
10 A2 829.4249 0.0000
11 B1 965.7447 0.5037
12 A2 982.7480 0.0000
13 A1 995.0670 14.5840
14 A1 1065.1220 11.8143
15 A1 1098.0564 23.6634
16 B2 1109.8093 3.9495
17 A1 1186.9385 0.4701
18 B2 1299.3749 0.0983
19 B2 1317.0893 1.1144
20 B2 1404.8980 7.0366
21 A1 1496.6570 24.6474
22 A1 1601.9144 21.7404
23 B2 1661.3409 0.1032
24 B2 3194.7208 0.2151
25 A1 3194.8029 0.0059
26 B2 3214.4498 0.0041
27 A1 3215.4040 0.1597
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING