WebMO Job Summary

190: C8H10 para dimethylbenzene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H10
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -310.88449208 Hartree
ZPE 0.155799 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -310.720560 Hartree
Enthalpy -310.719615 Hartree
Free Energy -310.763032 Hartree
Cv 29.195 cal/mol-K
Entropy 91.378 cal/mol-K
Dipole Moment 0.0719 Debye
Server localhost (690)
CPU time 131.3 sec

Geometry Sequence Energies

Step Energy  
0 -310.835819448  
1 -310.877843289  
2 -310.883934363  
3 -310.884417548  
4 -310.884492080  
5 -310.884492080  
6 -310.884492080  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.38823 0.17973200647
b 1.42452 0.04751687249
c 1.14275 0.03811803698

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 9.8053 0.5496
2 A2 37.5258 0.0000
3 A1 135.7798 1.5435
4 B1 285.7999 0.4751
5 B2 308.8482 0.0094
6 A2 384.6304 0.0000
7 A2 419.7540 0.0000
8 A1 462.7603 0.1386
9 A1 500.6009 10.2854
10 A2 660.1570 0.0000
11 B2 717.0160 0.0425
12 B2 733.8027 0.0504
13 A1 813.6300 26.2661
14 A1 841.3755 0.7632
15 B1 856.5932 0.0504
16 B2 957.4043 0.5982
17 A2 959.5428 0.0000
18 B1 1000.7425 0.1731
19 A2 1038.0942 0.0000
20 B2 1041.6559 0.7163
21 B2 1072.8927 11.6339
22 A1 1078.8524 8.9891
23 B1 1153.1696 5.7109
24 A1 1221.0142 0.0001
25 A1 1236.2220 0.1216
26 B2 1247.8184 3.1645
27 B1 1345.9733 0.2123
28 A2 1353.3553 0.0000
29 B2 1442.5699 0.1757
30 A1 1443.4745 0.0131
31 B1 1455.5665 0.3540
32 A2 1517.0114 0.0000
33 B2 1517.9172 0.2935
34 A1 1518.3593 10.0394
35 B1 1529.0454 15.2514
36 B2 1568.3957 23.9756
37 A2 1633.1555 0.0000
38 A1 1677.9623 0.0008
39 B2 3037.2107 65.9571
40 A1 3037.5183 5.0598
41 B2 3093.9442 6.4766
42 A1 3094.1362 40.8756
43 A2 3121.3675 0.0000
44 B1 3121.4840 35.7089
45 B2 3166.8265 27.6170
46 A2 3167.0645 0.0000
47 B1 3183.2959 58.1157
48 A1 3186.8734 0.0254
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE.