WebMO Job Summary

193: C8H10 ortho c2v dimethylbenzene, Optimize + Vib Freq - Gaussian

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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	None Loop Cycle

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

MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU