WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C9H11NO2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-554.798967031 Hartree
ZPE	0.191299 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-554.596867 Hartree
Enthalpy	-554.595923 Hartree
Free Energy	-554.645878 Hartree
Cv	40.516 cal/mol-K
Entropy	105.138 cal/mol-K
Dipole Moment	11.8571 Debye
Server	batch (390289)
CPU time	7985.2 sec

Step	Energy
0	-554.730520507
1	-554.774422939
2	-554.755528656
3	-554.790617560
4	-554.793567084
5	-554.780314246
6	-554.793831552
7	-554.794495525
8	-554.794831852
9	-554.778747548
10	-554.795330527
11	-554.749071633
12	-554.795489916
13	-554.796980421
14	-554.797704435
15	-554.797693360
16	-554.798180563
17	-554.798629127
18	-554.798848438
19	-554.798927681
20	-554.798948803
21	-554.798957414
22	-554.798964942
23	-554.798966666
24	-554.798966986
25	-554.798967031
26	-554.798967031
27	-554.798967031
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.44192	0.08145368353
b	0.45018	0.01501638844
c	0.42106	0.01404504979

Atom	Symbol	Charge
1	C	-0.382725
2	C	-0.094636
3	N	-0.741800
4	H	0.422341
5	H	0.412497
6	H	0.409496
7	C	0.588038
8	O	-0.615493
9	O	-0.638342
10	H	0.200491
11	C	0.153328
12	C	-0.188205
13	C	-0.142325
14	C	-0.144177
15	C	-0.140250
16	C	-0.211701
17	H	0.150930
18	H	0.150818
19	H	0.149443
20	H	0.150581
21	H	0.148961
22	H	0.189620
23	H	0.173109

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	32.5936	0.4653
2	A	47.4258	26.6574
3	A	73.9384	17.1353
4	A	96.4459	1.5268
5	A	185.4916	20.3965
6	A	242.0724	12.3991
7	A	292.6971	3.4627
8	A	335.9099	32.6328
9	A	358.6657	55.2691
10	A	395.8289	24.1819
11	A	419.7698	0.5220
12	A	497.4182	16.2641
13	A	520.5151	46.9908
14	A	586.7807	1.5222
15	A	634.5172	0.1062
16	A	668.9234	15.8648
17	A	719.7128	32.4443
18	A	753.9673	13.1632
19	A	767.9302	41.9564
20	A	830.3449	47.5632
21	A	848.6167	2.9151
22	A	868.8592	1.2389
23	A	902.3373	120.7000
24	A	937.3806	8.8592
25	A	960.0543	19.5666
26	A	980.2159	0.0345
27	A	1006.4450	0.3580
28	A	1015.5205	0.8199
29	A	1051.9708	27.8423
30	A	1058.1145	2.0425
31	A	1092.6908	26.3504
32	A	1115.8527	77.0130
33	A	1151.0658	60.0985
34	A	1188.7921	0.2823
35	A	1213.2138	1.6298
36	A	1229.2573	0.8424
37	A	1245.6922	17.5785
38	A	1278.7427	8.7834
39	A	1336.8641	202.8105
40	A	1350.0035	82.2866
41	A	1363.6177	77.7564
42	A	1374.3907	41.8997
43	A	1404.0738	31.6808
44	A	1426.1568	548.8088
45	A	1498.7923	6.9666
46	A	1513.3744	9.7790
47	A	1545.1566	13.5783
48	A	1639.4984	2.8820
49	A	1658.3129	21.7769
50	A	1661.0361	14.8683
51	A	1680.9565	25.1651
52	A	1764.4958	447.2176
53	A	2860.9368	611.1356
54	A	3060.5718	27.3559
55	A	3116.0021	4.8897
56	A	3137.1268	17.1613
57	A	3177.5311	16.7806
58	A	3180.7740	12.1457
59	A	3193.2173	8.5643
60	A	3201.8511	55.9659
61	A	3213.5538	28.9588
62	A	3466.9973	87.8885
63	A	3539.5255	112.0422
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO