WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C15H17NO2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-787.261613705 Hartree
ZPE	0.289995 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-786.954337 Hartree
Enthalpy	-786.953392 Hartree
Free Energy	-787.019288 Hartree
Cv	65.603 cal/mol-K
Entropy	138.688 cal/mol-K
Dipole Moment	4.4248 Debye
Server	class (33593)
CPU time	62977.2 sec

Geometry Sequence Energies

Step	Energy (au)
0	-787.188696212
1	-787.236739988
2	-787.258564716
3	-787.259999574
4	-787.260736562
5	-787.259195615
6	-787.261141261
7	-787.261270443
8	-787.261349524
9	-787.261407606
10	-787.261537611
11	-787.261592677
12	-787.261596934
13	-787.261603972
14	-787.261613177
15	-787.261612819
16	-787.261613490
17	-787.261613535
18	-787.261613589
19	-787.261613623
20	-787.261613631
21	-787.261613691
22	-787.261613708
23	-787.261613705
24	-787.261613705
25	-787.261613705
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.454273
2	C	0.496971
3	C	-0.291006
4	C	-0.259817
5	C	0.279046
6	C	-0.034789
7	C	-0.330071
8	H	0.069782
9	H	0.075456
10	N	-0.224750
11	C	-0.132614
12	C	0.800878
13	C	-0.112543
14	C	0.159071
15	C	0.039749
16	C	-0.386200
17	C	-0.463868
18	H	0.083635
19	H	0.081917
20	H	0.088700
21	O	-0.559665
22	C	-0.121435
23	H	0.140145
24	H	0.140427
25	H	0.140749
26	O	-0.522012
27	H	0.325490
28	H	0.105211
29	H	0.134916
30	H	0.221485
31	H	0.068129
32	H	0.073698
33	H	0.111266
34	H	0.129702
35	H	0.126618

Vibrational Modes

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	20.0491	0.0752
2	A	26.1623	0.4385
3	A	32.5437	0.0294
4	A	41.2374	2.0126
5	A	74.5979	2.1064
6	A	84.7553	0.3092
7	A	131.1377	1.1272
8	A	157.1257	0.9604
9	A	166.7745	0.1843
10	A	213.2328	0.1896
11	A	218.1110	1.4276
12	A	264.0164	0.7940
13	A	284.1832	2.2066
14	A	306.2115	1.5796
15	A	321.4393	3.4410
16	A	336.8919	4.5750
17	A	361.3678	2.3199
18	A	421.1231	0.0627
19	A	429.5659	15.7155
20	A	459.7182	76.9456
21	A	484.1238	11.8080
22	A	503.1217	37.8845
23	A	525.0661	12.4483
24	A	540.0772	26.6837
25	A	565.4919	3.2948
26	A	571.7667	8.0585
27	A	610.9871	50.8040
28	A	617.7586	33.6071
29	A	659.7853	1.0389
30	A	717.6930	6.3563
31	A	721.4259	9.5969
32	A	743.7086	47.6282
33	A	775.6197	5.3789
34	A	798.4309	7.1218
35	A	814.0513	10.0412
36	A	823.8512	41.1074
37	A	843.7317	13.7062
38	A	869.8186	5.8078
39	A	882.6355	4.1394
40	A	933.4160	1.3177
41	A	937.2280	24.2850
42	A	955.6719	0.0149
43	A	957.5687	3.5440
44	A	1002.3156	0.5470
45	A	1004.1389	11.2505
46	A	1031.6367	0.1085
47	A	1064.1883	2.3177
48	A	1089.8104	17.5476
49	A	1105.9439	109.7392
50	A	1113.0027	53.4051
51	A	1149.3203	11.8620
52	A	1172.4793	0.7555
53	A	1190.5396	5.2929
54	A	1207.5746	8.4183
55	A	1209.1793	8.1945
56	A	1229.7699	8.1749
57	A	1237.8213	12.7325
58	A	1239.9281	170.8774
59	A	1252.8563	34.6156
60	A	1274.8864	135.4127
61	A	1294.8703	187.9791
62	A	1323.0185	9.8911
63	A	1335.5445	82.3499
64	A	1346.6634	11.9395
65	A	1384.2870	6.4601
66	A	1389.5437	64.9520
67	A	1416.5103	0.0612
68	A	1442.5371	12.9193
69	A	1476.2594	26.1053
70	A	1486.4263	5.7872
71	A	1491.8234	9.3105
72	A	1494.3009	21.0204
73	A	1502.9414	66.0109
74	A	1507.6844	32.4135
75	A	1513.9687	81.7000
76	A	1521.6426	16.8099
77	A	1526.6232	43.0185
78	A	1552.5447	221.4732
79	A	1615.9614	4.8427
80	A	1627.0574	21.5238
81	A	1657.0468	78.7466
82	A	1658.2405	24.3761
83	A	2952.5954	47.1309
84	A	3013.9269	64.9711
85	A	3014.7219	52.3958
86	A	3056.3990	20.7146
87	A	3061.3022	15.6890
88	A	3074.0358	28.0642
89	A	3090.0457	18.6789
90	A	3134.6466	16.7289
91	A	3141.6164	17.4382
92	A	3150.1480	25.8717
93	A	3159.4266	16.8257
94	A	3168.5222	3.0161
95	A	3184.4467	12.9560
96	A	3191.6897	13.4698
97	A	3202.7306	7.3837
98	A	3583.1134	33.5965
99	A	3769.6255	118.0120
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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