WebMO Job Summary

610485: C8H12, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H12
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -312.020078458 Hartree
ZPE 0.175632 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -311.834556 Hartree
Enthalpy -311.833611 Hartree
Free Energy -311.879377 Hartree
Cv 34.303 cal/mol-K
Entropy 96.323 cal/mol-K
Dipole Moment 0.6509 Debye
Server default (2766608)
CPU time 1298 sec

Geometry Sequence Energies

Step Energy  
0 -311.991821968  
1 -312.013062830  
2 -312.017742072  
3 -312.019024002  
4 -312.019456265  
5 -312.019767356  
6 -312.019941916  
7 -312.020037544  
8 -312.020070270  
9 -312.020076578  
10 -312.020078298  
11 -312.020078444  
12 -312.020078458  
13 -312.020078458  
14 -312.020078458  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.51665 0.08394640802
b 1.23624 0.04123652770
c 0.86781 0.02894702575

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 49.6433 0.0596
2 B 76.3121 0.6851
3 A 90.5302 0.1082
4 B 166.6719 0.6679
5 A 176.1202 0.0086
6 A 209.3695 0.0296
7 B 212.7873 1.7775
8 B 256.1980 6.4016
9 A 310.8741 1.8946
10 B 413.7244 0.2317
11 A 472.3018 0.3639
12 A 580.5009 0.0078
13 B 695.7439 7.7713
14 B 794.4097 12.5004
15 A 819.5795 0.2119
16 A 870.1328 1.8275
17 B 883.4191 9.8658
18 B 923.8175 12.9431
19 A 994.9937 2.2046
20 A 1005.1656 7.7430
21 B 1011.2111 46.0880
22 A 1023.3884 2.2131
23 B 1076.8619 1.4345
24 A 1078.7923 0.0000
25 B 1093.4811 4.0836
26 A 1131.6700 0.4841
27 B 1143.3428 2.2010
28 A 1282.6694 0.0194
29 B 1341.8937 0.1731
30 A 1361.5938 0.2723
31 B 1361.7236 6.8792
32 A 1362.2175 0.1628
33 B 1440.4093 2.8543
34 A 1442.9794 0.2045
35 B 1471.4240 1.6571
36 B 1507.2354 11.6786
37 A 1507.5797 1.7693
38 A 1520.8139 9.2924
39 B 1521.4582 7.0882
40 A 1684.7133 2.4772
41 B 1730.3059 7.7205
42 A 1730.3078 6.2740
43 B 3023.9311 33.0777
44 A 3024.7156 49.0508
45 B 3067.0279 44.6066
46 A 3067.3110 7.1045
47 B 3112.6831 10.9141
48 A 3112.9330 7.7548
49 B 3114.4542 38.3545
50 A 3119.3989 1.7818
51 B 3129.0561 51.5222
52 A 3148.0131 51.5242
53 B 3171.5885 35.6674
54 A 3174.1047 0.4290
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE