WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C8H8O3
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-535.324581877 Hartree
ZPE	0.147589 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-535.166914 Hartree
Enthalpy	-535.165970 Hartree
Free Energy	-535.212800 Hartree
Cv	37.264 cal/mol-K
Entropy	98.561 cal/mol-K
Dipole Moment	5.6656 Debye
Server	batch (203318)
CPU time	2814 sec

Geometry Sequence Energies

Step	Energy
0	-535.310639803
1	-535.312380265
2	-533.098049188
3	-535.144525054
4	-535.312573607
5	-535.309618465
6	-535.313206872
7	-535.321085433
8	-535.322401159
9	-535.322587821
10	-535.324092945
11	-535.324364358
12	-535.324363336
13	-535.324433489
14	-535.324462209
15	-535.324504726
16	-535.324532787
17	-535.324551341
18	-535.324567477
19	-535.324575872
20	-535.324576326
21	-535.324580917
22	-535.324581432
23	-535.324581868
24	-535.324581877
25	-535.324581877
26	-535.324581877
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.227947
2	O	-0.428782
3	C	0.550323
4	C	0.001480
5	C	0.320368
6	C	-0.188788
7	C	-0.128806
8	C	-0.135278
9	C	-0.161753
10	H	0.158327
11	H	0.137607
12	H	0.139963
13	H	0.125189
14	O	-0.639508
15	H	0.414263
16	O	-0.440463
17	H	0.157336
18	H	0.171526
19	H	0.174941

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	56.1144	1.6478
2	A	103.8510	0.7474
3	A	110.0200	2.2060
4	A	157.2383	2.3818
5	A	186.7025	0.4655
6	A	227.6997	2.7917
7	A	284.9432	4.6283
8	A	338.2909	12.6621
9	A	357.1953	96.5023
10	A	427.2518	1.5047
11	A	455.5701	11.3555
12	A	522.4155	6.6189
13	A	556.1451	4.2121
14	A	586.9772	1.6081
15	A	634.9128	15.2073
16	A	714.8700	9.6846
17	A	721.0474	0.9793
18	A	763.5492	54.5601
19	A	787.9722	5.4063
20	A	851.0780	11.7965
21	A	855.9782	2.1877
22	A	947.0795	1.1023
23	A	976.5955	0.0655
24	A	1030.0661	72.0932
25	A	1076.1884	2.6215
26	A	1118.5499	39.8761
27	A	1148.7451	131.8336
28	A	1183.2220	0.9927
29	A	1194.3749	5.8625
30	A	1205.3450	40.8930
31	A	1220.1286	52.9634
32	A	1285.8706	117.9611
33	A	1305.0183	140.6537
34	A	1340.1881	125.7849
35	A	1376.6600	56.7832
36	A	1496.0090	54.6019
37	A	1502.7325	55.5135
38	A	1517.0685	9.0514
39	A	1541.8680	24.0749
40	A	1548.7853	6.0337
41	A	1647.8526	14.0347
42	A	1664.4813	60.6753
43	A	1822.6575	315.0291
44	A	3069.4522	32.6321
45	A	3149.9606	27.7918
46	A	3168.2122	14.2013
47	A	3168.6696	15.0690
48	A	3197.6315	5.8522
49	A	3209.0310	10.5929
50	A	3221.2844	12.0764
51	A	3750.3215	51.7828
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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