WebMO Job Summary

254418: C6H8, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H8
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -233.364850196 Hartree
ZPE 0.117853 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -233.240906 Hartree
Enthalpy -233.239962 Hartree
Free Energy -233.276736 Hartree
Cv 21.283 cal/mol-K
Entropy 77.397 cal/mol-K
Dipole Moment 0.3370 Debye
Server batch (259765)
CPU time 333.4 sec

Geometry Sequence Energies

Step Energy  
0 -233.355807885  
1 -233.364121882  
2 -233.355564194  
3 -233.364356307  
4 -233.364621486  
5 -233.364847684  
6 -233.364850196  
7 -233.364850196  
8 -233.364850196  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 19.17820 0.63971589305
b 1.27650 0.04257945675
c 1.21480 0.04052136628

Partial Charges

Atom Symbol Charge
1 C -0.421462  
2 C -0.057600  
3 C -0.335069  
4 H 0.133984  
5 H 0.142667  
6 H 0.144836  
7 C 0.075301  
8 C -0.003512  
9 C -0.574064  
10 H 0.177190  
11 H 0.177453  
12 H 0.177190  
13 H 0.181543  
14 H 0.181543  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" -110.5506 1.0288
2 A" -2.7042 0.0048
3 A' 104.3404 1.2374
4 A" 187.6714 9.3636
5 A' 287.8116 5.6013
6 A" 357.1639 0.0116
7 A' 377.8887 0.7223
8 A' 488.8960 0.7899
9 A" 564.7392 9.6647
10 A' 776.9189 0.2498
11 A' 917.4758 0.4428
12 A" 925.9744 26.5304
13 A" 958.2419 6.9328
14 A" 1028.3413 14.3505
15 A' 1070.4667 1.4249
16 A" 1071.7014 1.5240
17 A' 1137.1877 6.1687
18 A' 1178.1624 0.3044
19 A" 1237.5233 0.1522
20 A' 1325.6436 26.1117
21 A' 1347.4456 14.5659
22 A' 1445.2116 6.2339
23 A' 1466.6088 4.6051
24 A' 1491.7454 4.9878
25 A" 1509.2785 5.6016
26 A' 1510.3158 5.7975
27 A' 1724.8219 5.4261
28 A' 2375.8214 0.0348
29 A' 3018.0420 18.7208
30 A' 3037.2452 37.8884
31 A" 3041.6262 12.7027
32 A" 3096.8084 15.1234
33 A' 3097.7144 14.4949
34 A' 3154.3112 12.4318
35 A' 3180.8906 5.4605
36 A' 3237.2724 18.9193
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ