WebMO Job Summary

198893: C6H5 phenyl 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
Method B3LYP
Stoichiometry C6H5(2)
Symmetry C2V
Basis 6-311+G(2d,p)
UB3LYP Energy -231.628541391 Hartree
ZPE 0.086945 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -231.537209 Hartree
Enthalpy -231.536265 Hartree
Free Energy -231.568981 Hartree
Cv 16.892 cal/mol-K
Entropy 68.857 cal/mol-K
Dipole Moment 0.8843 Debye
Server class (199934)
CPU time 649.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -231.619194000  
1 -231.628299372  
2 -231.628533802  
3 -231.628541391  
4 -231.628541391  
5 -231.628541391  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.31771 0.21073612199
b 5.63852 0.18808078221
c 2.97941 0.09938242009

Partial Charges

Atom Symbol Charge
1 C -0.273015  
2 C 0.248132  
3 C -0.273015  
4 C -0.017767  
5 C -0.131354  
6 C -0.017767  
7 H 0.087370  
8 H 0.085097  
9 H 0.087370  
10 H 0.102475  
11 H 0.102475  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 400.9583 0.0000
2 B1 425.1137 6.5724
3 B2 602.9809 0.5863
4 A1 622.3732 1.4837
5 B1 665.7756 21.5078
6 B1 717.4603 77.8805
7 A2 810.3999 0.0000
8 B1 888.8985 0.4851
9 A2 959.0345 0.0000
10 B1 984.5394 0.1412
11 A1 994.0717 1.2169
12 A1 1014.7251 0.3056
13 A1 1048.5981 8.6086
14 B2 1071.2817 3.8459
15 A1 1176.2784 0.0696
16 B2 1176.7630 0.1265
17 B2 1302.9913 0.3981
18 B2 1322.8563 0.0800
19 B2 1465.9238 5.2391
20 A1 1474.4810 8.0396
21 A1 1570.6844 0.9152
22 B2 1623.6139 2.0407
23 A1 3154.1757 0.9454
24 B2 3159.6420 3.2261
25 A1 3171.8631 3.1091
26 B2 3173.9950 18.8931
27 A1 3185.0890 9.7163
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL