WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C16H13NO2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-822.683470626 Hartree
ZPE	0.253171 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-822.414829 Hartree
Enthalpy	-822.413885 Hartree
Free Energy	-822.476771 Hartree
Cv	59.966 cal/mol-K
Entropy	132.354 cal/mol-K
Dipole Moment	1.7061 Debye
Server	batch (569612)
CPU time	5692.3 sec

Step	Energy
0	-822.682951923
1	-822.683466533
2	-822.683470470
3	-822.683470626
4	-822.683470626
5	-822.683470626
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.77288	0.05913691131
b	0.12663	0.00422392214
c	0.11828	0.00394539612

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	6.7057	2.3980
2	A"	21.1075	0.7802
3	A"	51.8327	0.4796
4	A'	59.9235	0.9131
5	A"	83.8569	2.5917
6	A"	118.1432	2.5973
7	A'	155.1167	2.5757
8	A"	194.1701	0.3677
9	A'	206.6971	0.0114
10	A"	247.1139	0.0278
11	A'	273.1488	0.0958
12	A"	299.6113	1.1814
13	A'	375.0793	1.4368
14	A'	399.3106	3.6080
15	A"	400.0177	0.0900
16	A"	410.5421	0.0009
17	A"	420.7780	0.0404
18	A'	498.8193	6.0903
19	A"	500.9574	3.3084
20	A'	517.7153	5.8184
21	A"	540.4864	3.6311
22	A'	621.6920	22.2299
23	A'	633.1813	0.4142
24	A'	651.9059	1.8292
25	A"	670.3188	0.1006
26	A"	698.7480	22.8693
27	A"	704.4156	4.0647
28	A'	705.8294	19.0808
29	A"	739.7416	0.0381
30	A"	777.1311	64.5088
31	A"	802.7037	10.3555
32	A'	817.3696	3.1281
33	A"	828.3858	0.5036
34	A"	850.3228	42.2727
35	A"	856.4069	0.3203
36	A"	931.5617	2.4067
37	A"	949.9151	0.1036
38	A'	967.4220	5.6730
39	A'	969.0711	27.2702
40	A"	969.5911	0.3890
41	A"	970.0137	0.1076
42	A'	972.6838	30.1778
43	A"	999.7617	0.1364
44	A'	1018.1981	0.1408
45	A'	1032.4135	0.0703
46	A'	1056.6244	4.4575
47	A'	1076.7936	59.0969
48	A'	1079.0882	4.6612
49	A'	1111.6636	5.6058
50	A'	1128.7174	1.8329
51	A'	1149.9085	7.0067
52	A"	1184.7508	0.7473
53	A'	1195.2849	0.0962
54	A'	1212.7972	86.3684
55	A'	1217.6927	2.1322
56	A'	1218.1930	10.7968
57	A'	1255.7041	1.0105
58	A'	1298.0873	14.9769
59	A'	1305.7333	316.4528
60	A'	1339.0421	6.7409
61	A'	1353.1087	14.3243
62	A'	1356.3650	29.6950
63	A'	1373.8751	2.4911
64	A'	1439.2671	79.6461
65	A'	1469.6754	140.4513
66	A'	1497.6552	55.0142
67	A'	1500.9541	2.2459
68	A'	1505.4545	8.2696
69	A"	1521.4365	5.6640
70	A'	1534.2121	61.9104
71	A'	1545.6371	54.4193
72	A'	1579.8794	67.5407
73	A'	1620.2986	30.3309
74	A'	1633.7012	21.8436
75	A'	1650.4566	54.6377
76	A'	1667.1780	7.1652
77	A'	1674.5123	113.9981
78	A'	3028.1916	66.6428
79	A"	3088.4859	41.5465
80	A'	3159.3070	29.0232
81	A'	3185.7029	1.9286
82	A'	3194.2310	5.5831
83	A'	3197.4747	14.0632
84	A'	3203.7383	29.1174
85	A'	3212.5604	24.1875
86	A'	3215.5319	5.5278
87	A'	3218.3654	8.4711
88	A'	3226.9223	3.7526
89	A'	3230.4953	9.8831
90	A'	3294.7090	1.2199
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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