WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C15H21NO2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-789.45251345 Hartree
ZPE	0.340358 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-789.094970 Hartree
Enthalpy	-789.094026 Hartree
Free Energy	-789.157459 Hartree
Cv	66.527 cal/mol-K
Entropy	133.505 cal/mol-K
Dipole Moment	1.7913 Debye
Server	batch (259612)
CPU time	10868.1 sec

Step	Energy
0	-789.451093864
1	-789.452406987
2	-789.452473807
3	-789.452267522
4	-789.452513194
5	-789.452512745
6	-789.452513414
7	-789.452513472
8	-789.452513450
9	-789.452513450
10	-789.452513450
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.51317	0.01711750867
b	0.32705	0.01090921373
c	0.24970	0.00832909546

Atom	Symbol	Charge
1	C	-0.290482
2	C	-0.092322
3	C	-0.260536
4	C	-0.134119
5	N	-0.378677
6	C	-0.129027
7	H	0.136692
8	H	0.111449
9	C	-0.289578
10	H	0.147776
11	H	0.145335
12	H	0.116790
13	H	0.129120
14	H	0.136667
15	H	0.146387
16	H	0.156369
17	C	0.657402
18	O	-0.499981
19	O	-0.472924
20	C	-0.033385
21	C	-0.462291
22	H	0.164672
23	H	0.152914
24	H	0.160374
25	H	0.161269
26	H	0.159727
27	C	0.142821
28	C	-0.184204
29	C	-0.135662
30	C	-0.125544
31	C	-0.133407
32	C	-0.182106
33	H	0.153496
34	H	0.130450
35	H	0.128225
36	H	0.128475
37	H	0.131420
38	H	0.149548
39	H	0.156866

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	31.9659	0.5460
2	A	44.8155	0.0257
3	A	65.2895	0.3841
4	A	75.8706	0.2612
5	A	89.5604	0.7330
6	A	113.4220	0.7837
7	A	125.6867	0.0802
8	A	158.0322	3.0621
9	A	199.7084	0.7914
10	A	203.1260	0.6602
11	A	252.2203	3.4155
12	A	256.6491	0.4421
13	A	267.8516	0.3073
14	A	276.3938	1.5585
15	A	304.8640	1.9570
16	A	328.6864	1.1611
17	A	353.6617	2.2211
18	A	367.9093	13.2307
19	A	390.5959	2.5918
20	A	403.5692	1.3325
21	A	418.3876	0.0752
22	A	466.2076	0.2281
23	A	514.3112	0.9587
24	A	524.6406	4.5750
25	A	548.9612	8.7940
26	A	588.2161	1.5262
27	A	635.8039	0.0398
28	A	658.6418	7.5706
29	A	716.2839	22.6320
30	A	740.8718	12.5297
31	A	773.3858	17.0207
32	A	793.4034	4.2381
33	A	819.9486	0.4926
34	A	827.6871	0.5221
35	A	835.1407	0.4647
36	A	863.9195	0.1562
37	A	886.6389	9.5019
38	A	927.4961	0.8864
39	A	929.0023	5.0911
40	A	958.6728	1.9002
41	A	961.8289	3.7904
42	A	975.1297	0.4628
43	A	997.7374	0.7997
44	A	1016.2401	14.4736
45	A	1018.4235	3.8249
46	A	1050.9640	4.5860
47	A	1056.2975	24.9584
48	A	1062.3658	13.4293
49	A	1073.7740	21.8872
50	A	1095.3221	9.6341
51	A	1113.0411	3.5027
52	A	1131.8569	39.8655
53	A	1145.7002	4.5729
54	A	1158.8273	55.4289
55	A	1175.0700	21.4316
56	A	1185.4985	92.9730
57	A	1192.3814	4.6570
58	A	1194.7022	0.0857
59	A	1218.2554	44.3995
60	A	1220.6324	13.0722
61	A	1228.3971	1.5317
62	A	1241.1056	149.3099
63	A	1257.3608	115.5782
64	A	1305.5767	0.8367
65	A	1324.8068	59.6526
66	A	1331.3952	39.7265
67	A	1344.3877	3.6659
68	A	1350.4798	7.8554
69	A	1365.6408	3.4001
70	A	1380.8329	1.7317
71	A	1399.1998	3.1188
72	A	1402.7534	1.4278
73	A	1414.4236	1.0507
74	A	1434.4136	38.9728
75	A	1451.3204	11.3145
76	A	1484.9968	0.0824
77	A	1493.5331	7.3342
78	A	1496.0987	2.7386
79	A	1514.9669	14.2663
80	A	1516.7413	16.4721
81	A	1517.2908	7.5893
82	A	1526.0997	2.2634
83	A	1526.8977	1.4812
84	A	1538.2986	1.6792
85	A	1545.1427	5.1959
86	A	1546.7046	8.8335
87	A	1547.1009	15.3551
88	A	1640.2285	1.9726
89	A	1661.6817	7.8326
90	A	1795.9579	159.3483
91	A	2904.1756	56.0906
92	A	2930.8246	62.1618
93	A	2944.8157	106.9717
94	A	3060.7456	9.9662
95	A	3061.4724	16.2561
96	A	3064.3514	20.1228
97	A	3071.4472	30.7950
98	A	3073.1810	54.5637
99	A	3075.6845	18.2237
100	A	3078.4806	57.1099
101	A	3113.8026	4.5257
102	A	3116.2420	31.3412
103	A	3125.0161	19.8133
104	A	3130.5723	12.1166
105	A	3131.9936	26.4510
106	A	3142.1120	36.6711
107	A	3180.6153	0.6053
108	A	3189.6772	14.8661
109	A	3203.2081	31.1839
110	A	3211.5668	15.2558
111	A	3224.3079	10.1188
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533