WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C8H8NO2(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-514.905210666 Hartree
ZPE	0.145560 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-514.750326 Hartree
Enthalpy	-514.749382 Hartree
Free Energy	-514.795111 Hartree
Cv	35.491 cal/mol-K
Entropy	96.244 cal/mol-K
Dipole Moment	10.0592 Debye
Server	batch (569362)
CPU time	2091.5 sec

Step	Energy
0	-514.823001088
1	-514.869682191
2	-514.882599385
3	-514.904265963
4	-514.904996466
5	-514.905204577
6	-514.905210001
7	-514.905210666
8	-514.905210666
9	-514.905210666
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.60515	0.12025485978
b	0.54199	0.01807884040
c	0.47255	0.01576257132

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	-125.5155	0.0238
2	A"	42.6949	8.1604
3	A"	72.3178	0.0018
4	A'	141.1072	4.8734
5	A"	172.0140	1.8583
6	A'	309.2610	1.1519
7	A'	320.9890	4.5526
8	A"	342.8036	1.5320
9	A"	426.0912	0.1537
10	A'	458.7433	1.3709
11	A'	501.8523	44.0768
12	A"	504.7477	2.4789
13	A"	522.5834	49.4566
14	A"	615.6114	17.2808
15	A'	624.0396	4.5163
16	A'	649.1622	0.7335
17	A"	703.2403	0.0485
18	A"	790.6074	3.0510
19	A'	802.4259	0.2286
20	A'	836.5215	1.2426
21	A"	841.7653	48.9743
22	A"	894.3565	0.0063
23	A"	949.9158	1.2156
24	A'	957.3438	25.8916
25	A'	993.7758	26.3177
26	A'	1015.4287	22.4022
27	A"	1033.9778	3.4876
28	A'	1112.3294	15.8320
29	A'	1184.0824	49.1525
30	A'	1233.6688	16.0564
31	A'	1249.2411	7.1320
32	A'	1280.0439	19.3378
33	A'	1345.7191	28.2154
34	A'	1395.3010	1.8960
35	A'	1439.5649	32.0088
36	A'	1477.2178	17.0296
37	A'	1506.8712	31.1427
38	A"	1514.9429	3.8516
39	A'	1535.8668	56.1295
40	A'	1599.8090	54.8378
41	A'	1609.4930	205.9410
42	A'	1670.4410	612.0426
43	A'	1755.7160	332.8095
44	A'	3029.4521	46.2843
45	A'	3072.9065	73.4138
46	A"	3082.5040	33.9190
47	A'	3151.5118	62.8228
48	A'	3157.0306	57.5204
49	A'	3158.6194	15.2782
50	A'	3221.7336	6.5731
51	A'	3586.1286	11.6500
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn