WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C9H11NO3
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-630.015042315 Hartree
ZPE	0.195022 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-629.807954 Hartree
Enthalpy	-629.807010 Hartree
Free Energy	-629.860405 Hartree
Cv	45.268 cal/mol-K
Entropy	112.380 cal/mol-K
Dipole Moment	10.5159 Debye
Server	batch (396418)
CPU time	10321.6 sec

Step	Energy
0	-629.960917470
1	-630.001447339
2	-630.007792218
3	-629.996721953
4	-630.009152843
5	-630.010838123
6	-630.012721553
7	-630.013698672
8	-630.014377245
9	-630.014652722
10	-630.014771578
11	-630.014801987
12	-630.014815133
13	-630.014819223
14	-630.014822167
15	-630.014818160
16	-630.014816756
17	-630.014815274
18	-630.014812353
19	-630.014827374
20	-630.014819896
21	-630.014822901
22	-630.014837448
23	-630.014817161
24	-630.014852699
25	-630.013636214
26	-630.014853215
27	-630.014586351
28	-630.014854512
29	-630.014574239
30	-630.014910680
31	-630.014946654
32	-630.014960065
33	-630.014944636
34	-630.014932977
35	-630.014849158
36	-630.014776576
37	-630.014351491
38	-629.901329344
39	-630.014780581
40	-630.014962859
41	-630.015015403
42	-630.014844117
43	-630.014997967
44	-630.015017658
45	-630.015025616
46	-630.015040345
47	-630.015043176
48	-630.015042930
49	-630.015042784
50	-630.015042504
51	-630.015042315
52	-630.015042315
53	-630.015042315
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.88194	0.06277476133
b	0.39993	0.01334022886
c	0.36470	0.01216508255

Atom	Symbol	Charge
1	C	-0.087105
2	C	-0.384978
3	C	0.177591
4	C	-0.191659
5	C	-0.209816
6	C	0.341750
7	C	-0.178490
8	C	-0.203642
9	H	0.145670
10	H	0.146278
11	O	-0.664872
12	H	0.433781
13	H	0.151087
14	H	0.145059
15	H	0.175207
16	H	0.174351
17	N	-0.742201
18	H	0.411336
19	H	0.414706
20	H	0.422160
21	C	0.579575
22	O	-0.641084
23	O	-0.609074
24	H	0.194370

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	20.0907	17.3567
2	A	34.0245	12.7321
3	A	55.9824	5.7003
4	A	78.7927	9.1628
5	A	152.4074	8.2865
6	A	245.0977	13.1437
7	A	287.0404	6.2388
8	A	307.0047	4.1852
9	A	320.0218	2.1479
10	A	349.3048	83.2234
11	A	371.5746	170.7780
12	A	388.8690	6.0463
13	A	421.9462	2.6582
14	A	428.9882	11.3000
15	A	486.1200	47.4531
16	A	528.7612	34.5370
17	A	560.4963	6.9162
18	A	655.0853	0.7833
19	A	674.4405	6.7965
20	A	719.6585	3.0197
21	A	750.0563	3.4348
22	A	787.1957	20.6498
23	A	820.1716	13.9921
24	A	830.8414	31.6548
25	A	845.4374	115.6556
26	A	863.4759	14.2674
27	A	933.7601	11.9463
28	A	947.8109	13.8524
29	A	958.8477	11.0246
30	A	965.8008	23.8385
31	A	1008.0916	11.0119
32	A	1032.8564	1.5360
33	A	1105.7854	63.2424
34	A	1127.8881	53.9174
35	A	1157.8620	31.4955
36	A	1203.2909	211.5132
37	A	1205.6342	3.5770
38	A	1213.0198	93.3777
39	A	1237.0912	11.1951
40	A	1300.0358	173.7501
41	A	1313.3947	71.2282
42	A	1337.5892	230.5504
43	A	1352.8656	18.3192
44	A	1375.1410	8.7493
45	A	1381.1530	35.4549
46	A	1403.4554	52.1753
47	A	1430.5038	548.0113
48	A	1486.3042	33.2699
49	A	1515.5880	5.2928
50	A	1563.2477	136.2496
51	A	1646.3157	30.3364
52	A	1649.5373	38.6317
53	A	1671.6310	66.3501
54	A	1682.5852	45.9479
55	A	1767.0547	450.4964
56	A	2857.5548	544.5142
57	A	3036.0002	52.4799
58	A	3082.3200	22.3329
59	A	3145.4640	14.0866
60	A	3180.0204	40.9813
61	A	3181.0700	4.7780
62	A	3198.8235	26.5274
63	A	3211.1448	14.5868
64	A	3472.8757	68.8825
65	A	3542.6561	102.6706
66	A	3739.6182	98.4187
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR