WebMO Job Summary

124554: Chlorobenzene 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 C6H4Cl(2)
Symmetry C2V
Basis 6-311+G(2d,p)
UM062X Energy -691.12264886 Hartree
ZPE 0.078669 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -691.038583 Hartree
Enthalpy -691.037638 Hartree
Free Energy -691.073634 Hartree
Cv 20.296 cal/mol-K
Entropy 75.759 cal/mol-K
Dipole Moment 0.9830 Debye
Server batch (126993)
CPU time 2606.5 sec

Geometry Sequence Energies

Step Energy  
0 -691.108715534  
1 -691.122439927  
2 -691.122634762  
3 -691.122648860  
4 -691.122648860  
5 -691.122648860  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.65257 0.18854943976
b 1.65882 0.05533227924
c 1.28247 0.04277859452

Partial Charges

Atom Symbol Charge
1 C -0.500130  
2 C 0.959325  
3 C -0.500130  
4 C -0.383198  
5 C 0.259095  
6 C -0.383198  
7 H 0.140903  
8 H 0.140903  
9 H 0.159841  
10 Cl -0.053252  
11 H 0.159841  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 204.0414 0.1170
2 B2 300.2405 0.2816
3 A2 412.3003 0.0000
4 A1 426.6033 1.7156
5 B1 476.4308 19.7237
6 B2 611.6617 0.1253
7 B1 710.7047 0.6051
8 A1 712.3609 27.8336
9 B1 812.6893 63.3901
10 A2 829.6655 0.0000
11 B1 968.6143 1.2639
12 A2 982.0337 0.0000
13 A1 1001.5671 8.9934
14 A1 1063.9475 8.3809
15 B2 1108.3190 4.7576
16 A1 1120.0080 43.8710
17 A1 1181.5050 0.3251
18 B2 1297.9792 0.0448
19 B2 1315.3421 0.5856
20 B2 1406.8555 5.1552
21 A1 1497.8683 29.5398
22 A1 1609.3002 23.6762
23 B2 1661.4321 0.0114
24 B2 3195.0622 0.2256
25 A1 3195.1465 0.0269
26 B2 3214.5909 0.0071
27 A1 3215.5134 0.0109
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS