WebMO Job Summary

193: C8H10 ortho c2v 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 -310.88406653 Hartree
ZPE 0.156443 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -310.720072 Hartree
Enthalpy -310.719128 Hartree
Free Energy -310.758465 Hartree
Cv 28.939 cal/mol-K
Entropy 82.792 cal/mol-K
Dipole Moment 0.5469 Debye
Server localhost (855)
CPU time 102 sec

Geometry Sequence Energies

Step Energy  
0 -310.884066530  
1 -310.884066530  
2 -310.884066530  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.15470 0.10522946511
b 2.14368 0.07150546796
c 1.29683 0.04325759256

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 135.7714 0.0000
2 B1 163.5718 0.6252
3 A2 176.2952 0.0000
4 B1 255.5429 3.3105
5 A1 301.8279 0.0877
6 B2 411.4696 0.0637
7 B1 449.6868 2.3463
8 B2 510.6305 0.9702
9 A2 521.5633 0.0000
10 A1 591.5478 0.4947
11 A2 726.2167 0.0000
12 A1 750.1701 0.0251
13 B1 761.7948 39.6380
14 B2 837.2486 0.1504
15 A2 878.9650 0.0000
16 B1 936.2330 0.2173
17 A2 980.8819 0.0000
18 A1 1015.7535 5.1945
19 B2 1019.6905 0.5427
20 B1 1059.3626 6.2852
21 A1 1083.4964 5.1620
22 A2 1085.6213 0.0000
23 B2 1150.8615 2.3729
24 A1 1195.4784 0.0002
25 B2 1210.8621 0.0506
26 A1 1255.5298 1.1937
27 B2 1327.6832 0.3451
28 A1 1349.1018 0.0678
29 B2 1439.5029 0.1857
30 A1 1450.7193 0.1686
31 B2 1487.6539 0.0094
32 A2 1507.5251 0.0000
33 B1 1522.2826 14.0377
34 A1 1523.1220 1.0524
35 B2 1527.6879 18.8346
36 A1 1542.8262 12.2269
37 A1 1637.7381 0.0155
38 B2 1667.7115 2.0239
39 B2 3034.6967 7.2596
40 A1 3035.7518 53.9941
41 B1 3080.8143 45.0029
42 A2 3082.4170 0.0000
43 B2 3123.0625 37.3982
44 A1 3124.4193 2.8931
45 B2 3170.7251 16.4628
46 A1 3175.2283 3.0790
47 B2 3189.4446 36.2222
48 A1 3204.5610 27.7050
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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