WebMO Job Summary

672909: C6H4Br UW-Bootcamp 4-bromophenyl radical, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C6H4Br(2)
Symmetry C2V
Basis 6-311+G(2d,p)
UB3LYP Energy -2805.16625309 Hartree
ZPE 0.077001 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2805.083542 Hartree
Enthalpy -2805.082597 Hartree
Free Energy -2805.120091 Hartree
Cv 21.122 cal/mol-K
Entropy 78.912 cal/mol-K
Dipole Moment 0.9439 Debye
Server batch (686246)
CPU time 2585.2 sec

Geometry Sequence Energies

Step Energy  
0 -2805.16446288  
1 -2805.16614182  
2 -2805.16625124  
3 -2805.16625309  
4 -2805.16625309  
5 -2805.16625309  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.62885 0.18775822573
b 1.02822 0.03429772740
c 0.86940 0.02900006244

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 178.1524 0.0229
2 B2 250.6282 0.0407
3 A1 316.5531 1.3579
4 A2 404.9520 0.0000
5 B1 456.0479 20.5158
6 B2 609.7802 0.1030
7 B1 671.5147 0.2408
8 A1 676.1620 27.2874
9 B1 790.6766 57.5439
10 A2 800.1248 0.0000
11 B1 942.6259 0.3317
12 A2 958.3305 0.0000
13 A1 991.1979 11.2358
14 A1 1047.0441 22.8893
15 A1 1068.3176 17.9404
16 B2 1101.5336 3.7721
17 A1 1180.0795 0.9064
18 B2 1289.4292 0.6684
19 B2 1314.5287 1.4903
20 B2 1380.8694 6.5841
21 A1 1475.1395 16.3579
22 A1 1551.5211 25.8066
23 B2 1613.9386 0.0382
24 B2 3171.8578 1.5241
25 A1 3171.9170 0.6949
26 B2 3192.8563 2.1034
27 A1 3193.8156 0.0339
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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