WebMO Job Summary

611206: 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 C2H
Basis 6-31G(d)
RB3LYP Energy -312.02639514 Hartree
ZPE 0.180642 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -311.838098 Hartree
Enthalpy -311.837154 Hartree
Free Energy -311.876991 Hartree
Cv 29.666 cal/mol-K
Entropy 83.845 cal/mol-K
Dipole Moment 0.0000 Debye
Server short (2773604)
CPU time 507.1 sec

Geometry Sequence Energies

Step Energy  
0 -312.021803558  
1 -312.026156241  
2 -312.026348560  
3 -312.026387646  
4 -312.026393073  
5 -312.026395140  
6 -312.026395140  
7 -312.026395140  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.50777 0.08365020310
b 2.32280 0.07748026803
c 1.33289 0.04446042468

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 BU 83.6289 0.1319
2 AU 175.8203 0.0070
3 AG 197.9801 0.0000
4 BG 204.0865 0.0000
5 AG 308.2576 0.0000
6 BU 410.9824 3.5184
7 AU 457.7662 0.0157
8 BG 514.1609 0.0000
9 BG 633.6843 0.0000
10 AU 653.3224 4.0792
11 AG 707.1060 0.0000
12 AG 748.8803 0.0000
13 BU 759.5165 67.2998
14 AU 823.5675 0.4860
15 BU 884.9609 0.6657
16 BU 945.9029 4.8502
17 AU 981.0520 0.0837
18 BG 991.4067 0.0000
19 AG 1006.2017 0.0000
20 AG 1025.3571 0.0000
21 BG 1029.4374 0.0000
22 AU 1039.9859 3.1932
23 BG 1045.0480 0.0000
24 AU 1113.0891 1.3595
25 BU 1201.2808 0.4717
26 BG 1237.3601 0.0000
27 AG 1244.2357 0.0000
28 AU 1290.1973 16.5950
29 BU 1304.6902 0.4764
30 AG 1307.0402 0.0000
31 AU 1354.8614 0.5545
32 AG 1358.6969 0.0000
33 BG 1367.8692 0.0000
34 BU 1380.1239 4.3846
35 AU 1439.6602 0.8229
36 BG 1444.8386 0.0000
37 AU 1515.2202 1.6182
38 BG 1517.5272 0.0000
39 AG 1520.1370 0.0000
40 BU 1527.0780 13.5164
41 BU 1732.8041 5.8002
42 AG 1738.2246 0.0000
43 AU 3036.9020 32.4526
44 AG 3037.8287 0.0000
45 BU 3038.8312 75.2121
46 BG 3040.5796 0.0000
47 BG 3076.0524 0.0000
48 BU 3076.2735 23.2955
49 AU 3084.7545 107.7789
50 AG 3086.9847 0.0000
51 BG 3135.4378 0.0000
52 AU 3135.9454 28.7007
53 BU 3159.4756 104.1902
54 AG 3160.7601 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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