WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H7NO2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-438.023586474 Hartree
ZPE	0.126476 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-437.889151 Hartree
Enthalpy	-437.888207 Hartree
Free Energy	-437.930040 Hartree
Cv	29.802 cal/mol-K
Entropy	88.045 cal/mol-K
Dipole Moment	3.7254 Debye
Server	default (2766597)
CPU time	2210.4 sec

Step	Energy
0	-437.972972079
1	-438.003978238
2	-437.983345946
3	-438.014972435
4	-438.017677804
5	-438.020366702
6	-438.021689416
7	-438.023382401
8	-438.023354853
9	-438.023566986
10	-438.023580999
11	-438.023584702
12	-438.023586340
13	-438.023586474
14	-438.023586474
15	-438.023586474
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.65130	0.15515066760
b	0.99035	0.03303452017
c	0.82421	0.02749268629

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	69.9668	0.9697
2	A	107.7075	3.3583
3	A	192.2637	5.6660
4	A	263.7613	1.8146
5	A	344.2175	49.1087
6	A	369.8203	3.6073
7	A	394.7213	15.8270
8	A	485.7189	1.4434
9	A	505.7386	7.9718
10	A	525.4667	1.5272
11	A	633.4980	3.0326
12	A	729.3049	3.4083
13	A	744.7318	68.8074
14	A	779.4765	19.4420
15	A	831.2487	38.5853
16	A	879.5155	0.4879
17	A	881.6217	281.3165
18	A	929.3838	3.2701
19	A	962.4547	34.6334
20	A	1009.9831	0.0155
21	A	1103.9774	5.5548
22	A	1124.9645	21.2034
23	A	1169.2144	20.4016
24	A	1198.9445	0.2835
25	A	1220.6134	13.0492
26	A	1276.1266	57.8532
27	A	1349.1178	11.8685
28	A	1402.0382	0.2219
29	A	1410.4413	31.9813
30	A	1466.9149	12.7914
31	A	1509.4391	0.5453
32	A	1603.1403	66.4140
33	A	1701.1456	11.8492
34	A	1710.6189	25.2042
35	A	1849.7091	548.8733
36	A	3032.6611	31.3597
37	A	3063.1703	22.3154
38	A	3176.0799	11.0134
39	A	3230.1258	7.8702
40	A	3237.0046	0.9151
41	A	3475.9230	0.3071
42	A	3564.4177	0.1366
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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