WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C8H7O2(1-)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-459.57116579 Hartree
ZPE	0.129573 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-459.432731 Hartree
Enthalpy	-459.431787 Hartree
Free Energy	-459.477703 Hartree
Cv	32.070 cal/mol-K
Entropy	96.638 cal/mol-K
Dipole Moment	10.4993 Debye
Server	batch (528635)
CPU time	2243.8 sec

Step	Energy
0	-459.568859222
1	-459.570960512
2	-459.538492222
3	-459.571145623
4	-459.571163759
5	-459.571165790
6	-459.571165790
7	-459.571165790
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.82401	0.12755524357
b	0.79190	0.02641494070
c	0.65873	0.02197286764

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	10.9245	0.0513
2	A	72.0212	0.0012
3	A	106.4716	2.5322
4	A	189.0556	0.8621
5	A	276.0822	6.4814
6	A	336.8524	8.4830
7	A	343.5996	0.8928
8	A	427.7548	0.0108
9	A	482.2429	0.7288
10	A	510.9655	3.8247
11	A	608.9667	5.8152
12	A	654.0220	0.0230
13	A	695.1886	9.6043
14	A	762.7050	22.1226
15	A	777.5741	27.8074
16	A	839.1417	60.6736
17	A	857.4564	0.4404
18	A	857.8290	9.0005
19	A	977.2031	0.0518
20	A	984.1033	2.1051
21	A	1006.6350	1.8480
22	A	1039.2141	4.1603
23	A	1070.4656	9.8929
24	A	1113.3624	9.4366
25	A	1125.1423	9.6076
26	A	1188.0654	4.9063
27	A	1231.1164	1.4749
28	A	1314.5323	0.3376
29	A	1350.7935	1.4828
30	A	1357.6895	342.6164
31	A	1434.2554	3.0664
32	A	1437.9238	0.4796
33	A	1516.5920	2.4488
34	A	1526.8456	2.6895
35	A	1537.2844	15.5405
36	A	1621.4577	7.7871
37	A	1656.0597	0.1459
38	A	1747.4472	318.5549
39	A	3012.8615	80.9395
40	A	3060.9317	45.3654
41	A	3094.0876	25.8544
42	A	3127.2895	72.4010
43	A	3130.4695	49.5457
44	A	3202.1953	21.3201
45	A	3203.2680	1.0330
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE