WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C14H13NO
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-671.263111646 Hartree
ZPE	0.236413 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-671.013201 Hartree
Enthalpy	-671.012257 Hartree
Free Energy	-671.068730 Hartree
Cv	52.526 cal/mol-K
Entropy	118.858 cal/mol-K
Dipole Moment	3.0922 Debye
Server	class (107574)
CPU time	4417.4 sec

Step	Energy (au)
0	-671.100218496
1	-671.239128398
2	-671.251140003
3	-671.257324486
4	-671.260627766
5	-671.262320593
6	-671.262750384
7	-671.262847545
8	-671.262911536
9	-671.262976084
10	-671.263018522
11	-671.263046995
12	-671.263077750
13	-671.263099292
14	-671.263108887
15	-671.263111564
16	-671.263111641
17	-671.263111646
18	-671.263111646
19	-671.263111646
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.08005	0.03602659010
b	0.27492	0.00917034411
c	0.24003	0.00800653898

Atom	Symbol	Charge
1	C	-0.212883
2	O	-0.509713
3	C	0.373723
4	C	-0.203543
5	C	-0.153234
6	C	0.229769
7	C	-0.156155
8	C	-0.180681
9	H	0.138146
10	H	0.135637
11	N	-0.426235
12	C	-0.020831
13	C	0.148195
14	C	-0.169626
15	C	-0.134153
16	C	-0.123273
17	C	-0.130808
18	C	-0.185648
19	H	0.136864
20	H	0.135887
21	H	0.135860
22	H	0.137280
23	H	0.163643
24	H	0.140179
25	H	0.133581
26	H	0.131146
27	H	0.167895
28	H	0.148322
29	H	0.150655

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	25.49 (26.5555)	0.2059
2	A	34.41 (35.8483)	0.0133
3	A	48.01 (50.0081)	1.0035
4	A	89.86 (93.6064)	2.5849
5	A	125.19 (130.4050)	1.3048
6	A	146.01 (152.0903)	0.8541
7	A	202.46 (210.8947)	1.3514
8	A	220.58 (229.7748)	3.3367
9	A	247.68 (258.0052)	0.2937
10	A	288.94 (300.9779)	2.4770
11	A	337.02 (351.0642)	1.8687
12	A	388.90 (405.1035)	2.6757
13	A	398.74 (415.3592)	0.0673
14	A	411.15 (428.2765)	0.7282
15	A	440.22 (458.5593)	1.0437
16	A	462.22 (481.4749)	1.0336
17	A	502.09 (523.0150)	6.3565
18	A	520.91 (542.6101)	12.2382
19	A	569.54 (593.2707)	8.6933
20	A	606.62 (631.8971)	0.4848
21	A	627.98 (654.1440)	1.5267
22	A	662.95 (690.5709)	3.8624
23	A	680.22 (708.5599)	24.9801
24	A	688.55 (717.2364)	29.8304
25	A	712.39 (742.0706)	5.7588
26	A	742.14 (773.0661)	31.8965
27	A	784.45 (817.1400)	8.3366
28	A	798.17 (831.4264)	4.0711
29	A	812.14 (845.9774)	21.5604
30	A	828.08 (862.5809)	0.6412
31	A	837.63 (872.5342)	47.4518
32	A	891.19 (928.3189)	3.2332
33	A	894.32 (931.5878)	1.1836
34	A	916.74 (954.9418)	0.3080
35	A	937.01 (976.0566)	0.8515
36	A	941.74 (980.9802)	4.7242
37	A	964.69 (1004.8841)	0.9396
38	A	976.41 (1017.0913)	0.9080
39	A	987.65 (1028.8021)	0.6983
40	A	1015.88 (1058.2106)	1.8956
41	A	1038.01 (1081.2566)	60.8688
42	A	1073.14 (1117.8512)	1.2658
43	A	1092.43 (1137.9455)	14.2121
44	A	1138.26 (1185.6910)	0.7484
45	A	1144.72 (1192.4182)	6.9303
46	A	1147.47 (1195.2846)	0.1638
47	A	1158.29 (1206.5551)	32.7165
48	A	1169.23 (1217.9428)	6.6040
49	A	1170.89 (1219.6750)	3.3779
50	A	1190.13 (1239.7212)	38.2291
51	A	1239.84 (1291.4948)	267.2485
52	A	1281.52 (1334.9126)	7.3531
53	A	1289.93 (1343.6800)	8.5425
54	A	1291.81 (1345.6310)	55.8185
55	A	1316.61 (1371.4724)	1.6440
56	A	1399.42 (1457.7290)	4.3288
57	A	1405.58 (1464.1437)	1.4258
58	A	1438.71 (1498.6575)	38.8024
59	A	1444.59 (1504.7835)	5.0249
60	A	1459.35 (1520.1600)	5.2501
61	A	1473.97 (1535.3867)	65.4333
62	A	1481.17 (1542.8858)	2.4985
63	A	1491.98 (1554.1460)	126.1429
64	A	1557.08 (1621.9579)	3.9463
65	A	1571.55 (1637.0280)	4.0214
66	A	1591.76 (1658.0860)	9.2666
67	A	1601.71 (1668.4455)	26.6839
68	A	1654.43 (1723.3640)	161.7737
69	A	2899.19 (3019.9941)	60.8819
70	A	2953.62 (3076.6920)	45.6217
71	A	2960.79 (3084.1573)	49.5094
72	A	3027.52 (3153.6641)	31.2119
73	A	3050.95 (3178.0699)	5.5476
74	A	3060.08 (3187.5809)	1.9791
75	A	3070.53 (3198.4671)	25.1759
76	A	3071.36 (3199.3301)	14.9802
77	A	3072.87 (3200.9044)	2.6793
78	A	3081.47 (3209.8604)	29.2157
79	A	3087.86 (3216.5166)	11.2935
80	A	3094.61 (3223.5524)	10.4850
81	A	3111.38 (3241.0237)	2.5443
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN