WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C10H10O3
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-612.758289993 Hartree
ZPE	0.186219 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-612.562606 Hartree
Enthalpy	-612.561662 Hartree
Free Energy	-612.607176 Hartree
Cv	38.748 cal/mol-K
Entropy	95.794 cal/mol-K
Dipole Moment	5.0197 Debye
Server	batch (272002)
CPU time	2038.1 sec

Step	Energy
0	-612.749776489
1	-612.756962973
2	-612.757856710
3	-612.757608721
4	-612.758238739
5	-612.758283248
6	-612.758289993
7	-612.758289993
8	-612.758289993
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.28415	0.04283463328
b	0.89318	0.02979327785
c	0.66223	0.02208961508

Atom	Symbol	Charge
1	C	-0.128699
2	C	-0.125023
3	C	-0.125023
4	C	-0.128699
5	C	-0.270811
6	C	-0.270811
7	H	0.154005
8	H	0.140668
9	H	0.154005
10	H	0.140668
11	C	-0.225115
12	C	-0.225115
13	C	0.630850
14	O	-0.443200
15	C	0.630850
16	O	-0.435495
17	O	-0.435495
18	H	0.179213
19	H	0.179213
20	H	0.153649
21	H	0.148357
22	H	0.148357
23	H	0.153649

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	56.7997	0.1891
2	A'	139.8035	5.1495
3	A'	157.3352	1.7800
4	A"	184.0071	0.7928
5	A"	237.8181	1.3503
6	A'	317.4116	3.7301
7	A'	376.2863	1.2404
8	A"	385.1429	0.7241
9	A'	438.9961	9.7371
10	A"	522.7169	0.4267
11	A"	592.4010	11.8590
12	A'	596.3222	5.1181
13	A'	624.2694	0.6634
14	A"	635.8108	2.5762
15	A"	668.9397	0.0654
16	A'	693.7604	16.8440
17	A'	740.5861	21.2093
18	A"	786.6089	12.5826
19	A'	809.4138	1.7692
20	A'	844.6398	2.4371
21	A'	858.8522	11.7503
22	A"	875.7594	5.6200
23	A'	921.3622	0.4757
24	A"	926.4333	39.8242
25	A'	962.4808	0.5087
26	A"	972.9374	107.7035
27	A"	973.9484	38.2846
28	A"	1005.3518	14.1525
29	A"	1024.6909	2.8927
30	A'	1053.2160	1.6376
31	A'	1071.0099	2.2269
32	A"	1105.9895	57.6906
33	A"	1113.6992	87.7800
34	A'	1151.8190	0.0157
35	A'	1177.0603	2.0190
36	A'	1211.0443	7.4851
37	A'	1244.3495	15.2882
38	A'	1249.6929	212.4487
39	A"	1264.1166	0.1589
40	A"	1274.0222	3.5288
41	A"	1288.4557	0.9723
42	A'	1295.8229	8.2997
43	A"	1334.2070	5.1657
44	A"	1346.9038	0.3505
45	A"	1356.8272	0.1582
46	A'	1370.0031	1.3393
47	A'	1400.5113	1.7377
48	A"	1415.6850	1.4265
49	A"	1515.7185	0.9489
50	A'	1534.5526	2.3420
51	A'	1691.3091	0.2207
52	A"	1870.9428	503.0834
53	A'	1939.9309	130.2689
54	A"	3050.7232	22.6054
55	A'	3063.9022	45.5793
56	A"	3072.0766	6.3584
57	A'	3084.3603	11.4665
58	A"	3097.6251	0.9387
59	A'	3115.4382	36.1219
60	A"	3116.7460	37.2584
61	A'	3119.1444	7.8197
62	A"	3196.1579	3.3469
63	A'	3216.8043	15.1548
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS