WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C12H15N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-521.052631608 Hartree
ZPE	0.245164 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-520.796177 Hartree
Enthalpy	-520.795233 Hartree
Free Energy	-520.845453 Hartree
Cv	45.221 cal/mol-K
Entropy	105.698 cal/mol-K
Dipole Moment	1.3187 Debye
Server	class (107580)
CPU time	2586.7 sec

Step	Energy (au)
0	-521.048438101
1	-521.050891154
2	-521.051631133
3	-521.052052085
4	-521.052255899
5	-521.052326132
6	-521.052441360
7	-521.052565928
8	-521.052625278
9	-521.052630724
10	-521.052628769
11	-521.052631554
12	-521.052631591
13	-521.052631608
14	-521.052631608
15	-521.052631608
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.29160	0.07643954806
b	0.38142	0.01272280172
c	0.34472	0.01149862149

Atom	Symbol	Charge
1	C	-0.262570
2	C	-0.291025
3	C	-0.200038
4	C	0.352726
5	C	-0.349630
6	C	-0.261741
7	H	0.131238
8	H	0.140386
9	H	0.143040
10	H	0.148163
11	N	-0.755952
12	H	0.316776
13	C	0.365074
14	C	-0.169121
15	C	-0.140753
16	C	-0.135723
17	C	-0.132239
18	C	-0.193636
19	H	0.115383
20	H	0.125808
21	H	0.122411
22	H	0.126487
23	H	0.141584
24	H	0.126022
25	H	0.136237
26	H	0.137406
27	H	0.134046
28	H	0.129642

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	36.14 (37.6510)	1.0489
2	A	47.55 (49.5321)	0.1947
3	A	99.52 (103.6675)	0.1464
4	A	128.68 (134.0387)	1.6684
5	A	218.52 (227.6286)	1.5104
6	A	229.43 (238.9878)	0.7420
7	A	269.80 (281.0373)	1.7481
8	A	298.93 (311.3828)	0.4560
9	A	324.16 (337.6674)	4.8459
10	A	404.24 (421.0792)	1.1298
11	A	425.62 (443.3546)	112.5020
12	A	440.22 (458.5644)	2.8735
13	A	480.68 (500.7127)	3.4054
14	A	489.35 (509.7402)	0.1118
15	A	505.70 (526.7687)	13.4351
16	A	589.95 (614.5272)	2.4079
17	A	606.25 (631.5125)	1.0990
18	A	656.03 (683.3676)	2.0964
19	A	683.21 (711.6774)	23.3786
20	A	733.13 (763.6732)	45.7482
21	A	773.55 (805.7822)	4.7252
22	A	790.45 (823.3816)	7.1018
23	A	805.33 (838.8812)	1.1953
24	A	811.78 (845.6036)	2.4792
25	A	821.12 (855.3369)	7.6716
26	A	856.87 (892.5767)	1.0844
27	A	866.36 (902.4615)	2.4318
28	A	905.00 (942.7083)	1.9761
29	A	913.44 (951.4951)	3.7381
30	A	920.85 (959.2218)	0.5587
31	A	944.47 (983.8217)	0.7825
32	A	955.71 (995.5315)	2.5932
33	A	971.96 (1012.4558)	1.9483
34	A	1015.96 (1058.2929)	2.5551
35	A	1032.93 (1075.9657)	0.3520
36	A	1059.57 (1103.7227)	0.7554
37	A	1067.69 (1112.1736)	1.4121
38	A	1076.27 (1121.1167)	6.1722
39	A	1127.55 (1174.5262)	7.9395
40	A	1143.24 (1190.8792)	0.8615
41	A	1155.65 (1203.7975)	31.7200
42	A	1161.91 (1210.3266)	0.8588
43	A	1164.70 (1213.2316)	7.9438
44	A	1232.07 (1283.4083)	24.6557
45	A	1242.91 (1294.6939)	35.0043
46	A	1257.54 (1309.9332)	3.5872
47	A	1286.26 (1339.8547)	120.2551
48	A	1306.37 (1360.8046)	46.4023
49	A	1317.34 (1372.2257)	7.7766
50	A	1330.26 (1385.6855)	12.0281
51	A	1339.85 (1395.6758)	22.7270
52	A	1345.16 (1401.2063)	0.5987
53	A	1354.59 (1411.0345)	0.3516
54	A	1426.96 (1486.4152)	46.5924
55	A	1448.18 (1508.5172)	3.4895
56	A	1456.99 (1517.6995)	1.6505
57	A	1458.90 (1519.6861)	3.2882
58	A	1471.84 (1533.1686)	0.5502
59	A	1485.97 (1547.8868)	73.1793
60	A	1505.20 (1567.9123)	190.5064
61	A	1581.85 (1647.7621)	27.0224
62	A	1597.74 (1664.3175)	125.0346
63	A	1668.70 (1738.2257)	53.5623
64	A	2866.10 (2985.5190)	54.1182
65	A	2876.04 (2995.8784)	32.0739
66	A	2908.44 (3029.6283)	19.0537
67	A	2914.05 (3035.4654)	15.3257
68	A	2925.19 (3047.0729)	62.9921
69	A	2933.67 (3055.9105)	42.1574
70	A	2954.09 (3077.1808)	72.9713
71	A	2959.19 (3082.4853)	58.3226
72	A	3039.77 (3166.4294)	15.1925
73	A	3054.96 (3182.2534)	1.2701
74	A	3063.14 (3190.7726)	32.0694
75	A	3071.60 (3199.5851)	23.2576
76	A	3080.47 (3208.8205)	25.7096
77	A	3101.72 (3230.9538)	4.2784
78	A	3437.34 (3580.5665)	11.1336
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978