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	-521.063240195 Hartree
ZPE	0.244987 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-520.807155 Hartree
Enthalpy	-520.806210 Hartree
Free Energy	-520.856533 Hartree
Cv	44.313 cal/mol-K
Entropy	105.912 cal/mol-K
Dipole Moment	2.3443 Debye
Server	class (107566)
CPU time	2794.4 sec

Step	Energy (au)
0	-520.963978195
1	-521.022810054
2	-521.054428694
3	-521.061187796
4	-521.062674278
5	-521.062987058
6	-521.063101543
7	-521.063152449
8	-521.063199090
9	-521.063217269
10	-521.063232714
11	-521.063239986
12	-521.063240195
13	-521.063240195
14	-521.063240195
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.07263	0.06913549506
b	0.41599	0.01387593280
c	0.38512	0.01284622043

Atom	Symbol	Charge
1	C	-0.260393
2	C	-0.267130
3	C	-0.314797
4	C	0.315266
5	C	-0.327410
6	C	-0.265104
7	H	0.140577
8	H	0.140321
9	H	0.150471
10	H	0.166568
11	N	-0.486363
12	C	0.239795
13	C	-0.152520
14	C	-0.137693
15	C	-0.131628
16	C	-0.137660
17	C	-0.155101
18	H	0.123049
19	H	0.126185
20	H	0.123034
21	H	0.126787
22	H	0.127277
23	H	0.161754
24	H	0.143822
25	H	0.141565
26	H	0.139821
27	H	0.131381
28	H	0.138125

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	22.91 (23.8619)	0.2977
2	A	55.12 (57.4120)	0.0421
3	A	80.96 (84.3361)	0.6509
4	A	122.55 (127.6529)	0.7380
5	A	179.52 (187.0018)	0.7047
6	A	245.81 (256.0538)	0.3560
7	A	286.48 (298.4146)	0.1023
8	A	331.88 (345.7051)	0.3007
9	A	395.38 (411.8503)	1.1063
10	A	402.02 (418.7720)	1.4038
11	A	411.55 (428.7006)	0.2629
12	A	454.78 (473.7329)	0.4789
13	A	489.43 (509.8246)	3.7727
14	A	503.05 (524.0153)	4.6570
15	A	597.37 (622.2633)	1.4829
16	A	609.43 (634.8222)	0.0709
17	A	630.07 (656.3198)	1.4765
18	A	682.91 (711.3646)	18.0461
19	A	716.31 (746.1562)	25.4205
20	A	755.41 (786.8835)	5.2113
21	A	762.10 (793.8556)	21.1745
22	A	792.53 (825.5504)	7.1175
23	A	813.52 (847.4127)	0.4241
24	A	826.50 (860.9388)	1.3282
25	A	845.86 (881.1082)	4.3317
26	A	868.64 (904.8379)	2.4674
27	A	881.00 (917.7121)	10.0290
28	A	905.57 (943.2969)	1.8699
29	A	918.84 (957.1259)	0.0582
30	A	943.93 (983.2563)	0.3270
31	A	967.51 (1007.8259)	7.4779
32	A	973.66 (1014.2304)	0.6187
33	A	996.86 (1038.3952)	1.3317
34	A	1012.78 (1054.9837)	3.2159
35	A	1042.11 (1085.5320)	0.4214
36	A	1051.87 (1095.6939)	5.7237
37	A	1062.23 (1106.4919)	5.9545
38	A	1094.57 (1140.1810)	2.0016
39	A	1111.69 (1158.0113)	11.2703
40	A	1141.77 (1189.3463)	0.4646
41	A	1154.17 (1202.2621)	7.2462
42	A	1181.53 (1230.7615)	32.2076
43	A	1213.58 (1264.1451)	28.7788
44	A	1227.53 (1278.6724)	0.6101
45	A	1249.95 (1302.0286)	1.5739
46	A	1257.38 (1309.7740)	0.2336
47	A	1275.78 (1328.9424)	0.8275
48	A	1305.85 (1360.2621)	2.0088
49	A	1306.95 (1361.4060)	1.8405
50	A	1318.65 (1373.5926)	0.4525
51	A	1326.86 (1382.1486)	5.4638
52	A	1342.72 (1398.6621)	7.4078
53	A	1344.00 (1400.0013)	8.6704
54	A	1434.19 (1493.9494)	1.2658
55	A	1439.84 (1499.8354)	5.1865
56	A	1447.53 (1507.8438)	2.9107
57	A	1457.30 (1518.0205)	4.0623
58	A	1459.02 (1519.8107)	8.9576
59	A	1472.17 (1533.5090)	3.6093
60	A	1473.85 (1535.2567)	33.5456
61	A	1566.72 (1632.0048)	5.5819
62	A	1590.47 (1656.7409)	55.8131
63	A	1680.84 (1750.8730)	214.3071
64	A	2892.92 (3013.4561)	6.1026
65	A	2899.98 (3020.8091)	13.8520
66	A	2902.40 (3023.3344)	24.9358
67	A	2913.82 (3035.2340)	21.2792
68	A	2915.93 (3037.4243)	38.4179
69	A	2952.78 (3075.8155)	63.4276
70	A	2956.77 (3079.9739)	38.4898
71	A	2961.34 (3084.7251)	66.4689
72	A	2994.37 (3119.1399)	17.6819
73	A	3001.00 (3126.0429)	13.1819
74	A	3050.22 (3177.3154)	4.9957
75	A	3056.64 (3183.9951)	5.3419
76	A	3068.06 (3195.8993)	22.1660
77	A	3074.15 (3202.2439)	31.9258
78	A	3081.43 (3209.8271)	17.9712
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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