WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C14H13NO
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-671.274678404 Hartree
ZPE	0.236240 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-671.024897 Hartree
Enthalpy	-671.023953 Hartree
Free Energy	-671.080069 Hartree
Cv	52.621 cal/mol-K
Entropy	118.106 cal/mol-K
Dipole Moment	0.7468 Debye
Server	class (107637)
CPU time	3135.6 sec

Geometry Sequence Energies

Step	Energy (au)
0	-671.273865247
1	-671.274110893
2	-671.274306557
3	-671.274018221
4	-671.274586547
5	-671.274660422
6	-671.274671992
7	-671.274677218
8	-671.274678259
9	-671.274678351
10	-671.274678380
11	-671.274678404
12	-671.274678404
13	-671.274678404
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.215075
2	O	-0.506790
3	C	0.379163
4	C	-0.186286
5	C	-0.158535
6	C	0.275926
7	C	-0.161753
8	C	-0.201643
9	H	0.132710
10	H	0.138290
11	N	-0.480580
12	C	0.033739
13	C	0.135931
14	C	-0.161455
15	C	-0.131776
16	C	-0.123249
17	C	-0.134554
18	C	-0.185346
19	H	0.129881
20	H	0.132591
21	H	0.132692
22	H	0.133767
23	H	0.157201
24	H	0.118289
25	H	0.132723
26	H	0.139179
27	H	0.169846
28	H	0.152309
29	H	0.152802

Vibrational Modes

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	32.39 (33.7413)	1.3120
2	A	40.99 (42.6951)	0.4805
3	A	57.36 (59.7449)	0.1752
4	A	84.80 (88.3373)	1.9701
5	A	123.04 (128.1626)	0.9477
6	A	163.68 (170.5046)	6.4597
7	A	189.39 (197.2801)	3.8248
8	A	218.35 (227.4456)	2.1305
9	A	247.10 (257.3919)	6.1909
10	A	267.89 (279.0522)	4.7041
11	A	310.47 (323.4093)	0.4811
12	A	380.64 (396.5011)	3.3539
13	A	401.35 (418.0743)	0.1255
14	A	414.97 (432.2607)	5.9493
15	A	419.75 (437.2366)	0.9393
16	A	471.75 (491.4051)	3.4684
17	A	494.78 (515.3945)	2.6326
18	A	521.13 (542.8470)	28.1262
19	A	534.07 (556.3248)	9.9859
20	A	607.53 (632.8431)	0.0857
21	A	613.30 (638.8532)	0.7571
22	A	629.35 (655.5768)	1.0884
23	A	678.53 (706.8042)	22.0644
24	A	699.17 (728.2977)	8.4887
25	A	744.51 (775.5362)	22.5353
26	A	745.72 (776.7905)	19.8457
27	A	789.12 (821.9989)	2.1586
28	A	810.39 (844.1533)	50.8965
29	A	821.79 (856.0343)	8.9229
30	A	829.44 (863.9976)	0.0506
31	A	862.40 (898.3302)	11.2576
32	A	895.36 (932.6616)	1.3930
33	A	912.81 (950.8418)	1.1647
34	A	915.69 (953.8489)	0.4458
35	A	938.18 (977.2663)	0.2059
36	A	958.74 (998.6909)	0.9733
37	A	972.14 (1012.6439)	4.6130
38	A	976.41 (1017.0961)	0.4031
39	A	985.53 (1026.5886)	0.2674
40	A	1011.88 (1054.0419)	2.9030
41	A	1036.58 (1079.7664)	69.4012
42	A	1065.90 (1110.3082)	4.9409
43	A	1096.94 (1142.6440)	8.9157
44	A	1137.63 (1185.0345)	0.7671
45	A	1144.72 (1192.4196)	0.9285
46	A	1146.04 (1193.7895)	18.9026
47	A	1155.62 (1203.7691)	21.5501
48	A	1169.47 (1218.1959)	4.8716
49	A	1177.56 (1226.6250)	37.2876
50	A	1226.16 (1277.2484)	25.0828
51	A	1247.21 (1299.1746)	363.9498
52	A	1280.16 (1333.4973)	15.6145
53	A	1290.07 (1343.8273)	4.0377
54	A	1301.15 (1355.3629)	61.0941
55	A	1313.88 (1368.6289)	1.4966
56	A	1367.86 (1424.8593)	14.9351
57	A	1409.44 (1468.1694)	1.0218
58	A	1438.12 (1498.0443)	6.7099
59	A	1440.39 (1500.4083)	29.6911
60	A	1460.00 (1520.8338)	5.4360
61	A	1473.29 (1534.6762)	71.0237
62	A	1480.59 (1542.2857)	0.3788
63	A	1495.67 (1557.9912)	135.6379
64	A	1557.12 (1621.9979)	26.9796
65	A	1568.73 (1634.0931)	3.5094
66	A	1587.63 (1653.7770)	19.0589
67	A	1600.60 (1667.2932)	33.4856
68	A	1634.34 (1702.4425)	105.2845
69	A	2903.48 (3024.4620)	77.5411
70	A	2903.55 (3024.5333)	48.7802
71	A	2959.80 (3083.1214)	44.3519
72	A	3030.44 (3156.7048)	31.4720
73	A	3048.50 (3175.5247)	7.4689
74	A	3057.66 (3185.0629)	0.1541
75	A	3067.78 (3195.6046)	8.5886
76	A	3068.23 (3196.0698)	27.6382
77	A	3077.99 (3206.2368)	7.5334
78	A	3079.70 (3208.0211)	37.6842
79	A	3085.61 (3214.1758)	9.4168
80	A	3094.23 (3223.1547)	6.4840
81	A	3097.89 (3226.9722)	16.4376
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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