WebMO Job Summary

124989: Benzene 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 C6H5(2)
Symmetry C2V
Basis 6-311+G(2d,p)
UM062X Energy -231.520495633 Hartree
ZPE 0.087977 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -231.428180 Hartree
Enthalpy -231.427236 Hartree
Free Energy -231.459880 Hartree
Cv 16.597 cal/mol-K
Entropy 68.705 cal/mol-K
Dipole Moment 0.8294 Debye
Server batch (127428)
CPU time 1312.8 sec

Geometry Sequence Energies

Step Energy  
0 -231.505599261  
1 -231.520328410  
2 -231.520487866  
3 -231.520495633  
4 -231.520495633  
5 -231.520495633  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.33275 0.21123780239
b 5.66423 0.18893837549
c 2.98993 0.09973332952

Partial Charges

Atom Symbol Charge
1 C -0.270909  
2 C 0.232001  
3 C -0.270909  
4 C -0.083997  
5 C -0.172878  
6 C -0.083997  
7 H 0.128509  
8 H 0.125750  
9 H 0.128509  
10 H 0.133961  
11 H 0.133961  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 404.0656 0.0000
2 B1 430.6993 5.9259
3 B2 603.9425 0.5631
4 A1 619.0781 1.0001
5 B1 683.5309 29.1225
6 B1 731.4409 73.9746
7 A2 839.6438 0.0000
8 B1 910.8513 0.5282
9 A2 984.8520 0.0000
10 A1 992.8226 0.6115
11 B1 1010.8714 0.0970
12 A1 1037.8996 0.5517
13 A1 1063.8508 8.5469
14 B2 1085.4682 4.0934
15 B2 1175.6951 0.0530
16 A1 1181.6330 0.0321
17 B2 1313.5578 0.0936
18 B2 1325.0458 0.0780
19 B2 1479.4276 5.5997
20 A1 1495.5610 8.5943
21 A1 1614.4807 1.1493
22 B2 1668.4567 1.9758
23 A1 3178.8860 0.1050
24 B2 3185.1201 2.1763
25 A1 3195.5628 1.8794
26 B2 3198.6599 6.7560
27 A1 3206.4182 4.0023
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE"