WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C15H27N2O2(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-847.647570824 Hartree
ZPE	0.416710 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-847.211209 Hartree
Enthalpy	-847.210265 Hartree
Free Energy	-847.278967 Hartree
Cv	75.170 cal/mol-K
Entropy	144.595 cal/mol-K
Dipole Moment	4.3290 Debye
Server	class (135932)
CPU time	16211.3 sec

Geometry Sequence Energies

Step	Energy (au)
0	-847.495291432
1	-847.526347204
2	-847.570610551
3	-847.584635951
4	-847.620893331
5	-847.632747796
6	-847.630679014
7	-847.638078342
8	-847.639103043
9	-847.639738175
10	-847.640242614
11	-847.640947296
12	-847.641507142
13	-847.642331178
14	-847.643517769
15	-847.644821792
16	-847.646050267
17	-847.646636330
18	-847.646865402
19	-847.647193333
20	-847.647413400
21	-847.647429529
22	-847.647470668
23	-847.647498100
24	-847.647528891
25	-847.647539516
26	-847.647553118
27	-847.647567086
28	-847.647569394
29	-847.647570558
30	-847.647570824
31	-847.647570824
32	-847.647570824
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.457181
2	C	-0.302880
3	C	0.039722
4	C	-0.300477
5	C	-0.028593
6	C	-0.290323
7	C	-0.461105
8	H	0.185818
9	H	0.170670
10	H	0.147628
11	H	0.159204
12	H	0.174022
13	H	0.196042
14	N	-0.393028
15	C	0.607205
16	C	-0.366507
17	C	-0.317962
18	C	-0.148560
19	H	0.202491
20	H	0.197784
21	H	0.201403
22	H	0.191773
23	H	0.223680
24	H	0.219803
25	O	-0.571214
26	H	0.155620
27	H	0.174048
28	H	0.178525
29	N	-0.412118
30	C	0.614105
31	C	-0.374672
32	C	-0.305105
33	C	-0.143753
34	H	0.167699
35	H	0.187907
36	H	0.182617
37	H	0.186065
38	H	0.186693
39	H	0.209450
40	O	-0.603862
41	H	0.159473
42	H	0.161793
43	H	0.178270
44	H	0.158259
45	H	0.163084
46	H	0.496487

Vibrational Modes

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	22.76 (23.7065)	0.5604
2	A	45.41 (47.2987)	0.0067
3	A	65.73 (68.4639)	0.0842
4	A	78.81 (82.0893)	0.3712
5	A	89.35 (93.0727)	1.0457
6	A	97.60 (101.6702)	0.6094
7	A	117.39 (122.2811)	5.6270
8	A	133.17 (138.7237)	1.2856
9	A	149.06 (155.2732)	1.4530
10	A	162.35 (169.1194)	0.3375
11	A	167.78 (174.7741)	0.0656
12	A	175.27 (182.5722)	8.8320
13	A	180.53 (188.0556)	0.2678
14	A	190.31 (198.2445)	5.2410
15	A	210.97 (219.7572)	3.0277
16	A	227.48 (236.9585)	4.8833
17	A	244.53 (254.7190)	32.1829
18	A	254.13 (264.7157)	3.3037
19	A	268.13 (279.3051)	10.7449
20	A	321.32 (334.7069)	1.6162
21	A	348.42 (362.9337)	4.3008
22	A	377.84 (393.5866)	5.5602
23	A	400.93 (417.6370)	5.8453
24	A	428.05 (445.8847)	10.1570
25	A	494.28 (514.8716)	1.4184
26	A	521.06 (542.7690)	7.6400
27	A	532.49 (554.6765)	0.4822
28	A	560.59 (583.9497)	7.7743
29	A	574.35 (598.2772)	8.5096
30	A	597.45 (622.3403)	21.9323
31	A	624.88 (650.9145)	4.2819
32	A	627.02 (653.1408)	3.8250
33	A	637.59 (664.1566)	2.0443
34	A	705.11 (734.4938)	4.0833
35	A	717.01 (746.8854)	23.4136
36	A	774.61 (806.8805)	5.0061
37	A	783.31 (815.9446)	2.0739
38	A	817.84 (851.9123)	6.5173
39	A	834.66 (869.4403)	5.8954
40	A	839.77 (874.7634)	1.7266
41	A	873.22 (909.6045)	1.6129
42	A	877.61 (914.1743)	6.0371
43	A	882.24 (919.0008)	3.2401
44	A	906.72 (944.4954)	4.6125
45	A	910.19 (948.1190)	2.0320
46	A	916.83 (955.0280)	14.0442
47	A	937.86 (976.9425)	235.6450
48	A	966.13 (1006.3804)	9.1847
49	A	976.85 (1017.5548)	5.3284
50	A	986.48 (1027.5799)	5.0063
51	A	993.11 (1034.4902)	6.4057
52	A	997.81 (1039.3820)	5.1998
53	A	999.62 (1041.2682)	11.9145
54	A	1014.39 (1056.6603)	5.5758
55	A	1029.77 (1072.6810)	2.2529
56	A	1055.98 (1099.9782)	2.4659
57	A	1060.46 (1104.6412)	16.1899
58	A	1063.76 (1108.0837)	4.7358
59	A	1065.83 (1110.2439)	2.6049
60	A	1081.61 (1126.6817)	16.3811
61	A	1123.13 (1169.9260)	12.3914
62	A	1147.39 (1195.2010)	34.1683
63	A	1153.95 (1202.0329)	0.3227
64	A	1160.73 (1209.0909)	5.6201
65	A	1176.43 (1225.4513)	36.6608
66	A	1189.79 (1239.3626)	24.5321
67	A	1195.53 (1245.3394)	5.7562
68	A	1205.75 (1255.9927)	6.0854
69	A	1212.30 (1262.8079)	8.3640
70	A	1214.05 (1264.6395)	2.2330
71	A	1238.42 (1290.0204)	1.0381
72	A	1255.07 (1307.3675)	74.0487
73	A	1263.66 (1316.3127)	21.1332
74	A	1270.18 (1323.1038)	2.4297
75	A	1276.78 (1329.9823)	50.1984
76	A	1280.33 (1333.6727)	2.9769
77	A	1285.37 (1338.9262)	49.1993
78	A	1297.15 (1351.1990)	10.5404
79	A	1301.71 (1355.9514)	24.8247
80	A	1314.03 (1368.7857)	4.1520
81	A	1321.62 (1376.6925)	23.1754
82	A	1327.93 (1383.2646)	8.1616
83	A	1343.48 (1399.4606)	4.8343
84	A	1353.55 (1409.9461)	5.3465
85	A	1361.92 (1418.6649)	2.0073
86	A	1392.13 (1450.1359)	6.3190
87	A	1392.94 (1450.9775)	6.1499
88	A	1417.58 (1476.6413)	4.6059
89	A	1422.00 (1481.2551)	92.4430
90	A	1435.67 (1495.4942)	21.8414
91	A	1438.65 (1498.5988)	5.2717
92	A	1453.10 (1513.6424)	2.0962
93	A	1458.70 (1519.4831)	2.3997
94	A	1461.02 (1521.8939)	3.6312
95	A	1461.94 (1522.8576)	6.3488
96	A	1466.15 (1527.2445)	19.4708
97	A	1467.32 (1528.4613)	11.3336
98	A	1468.40 (1529.5820)	8.9871
99	A	1470.27 (1531.5363)	11.0657
100	A	1472.06 (1533.3966)	3.4199
101	A	1480.09 (1541.7571)	35.2605
102	A	1489.40 (1551.4575)	20.7478
103	A	1497.62 (1560.0200)	15.0442
104	A	1587.68 (1653.8380)	525.9191
105	A	1642.42 (1710.8515)	463.3756
106	A	2581.85 (2689.4257)	2229.2313
107	A	2918.09 (3039.6721)	20.5516
108	A	2927.78 (3049.7732)	6.8864
109	A	2928.65 (3050.6726)	7.3753
110	A	2934.48 (3056.7499)	4.5894
111	A	2935.04 (3057.3333)	20.5324
112	A	2936.21 (3058.5525)	6.3009
113	A	2937.47 (3059.8613)	10.3004
114	A	2942.44 (3065.0411)	28.3003
115	A	2944.75 (3067.4435)	1.5916
116	A	2958.38 (3081.6498)	10.4448
117	A	2961.39 (3084.7800)	8.7065
118	A	2967.45 (3091.0963)	10.7511
119	A	2970.45 (3094.2235)	13.4614
120	A	2975.40 (3099.3740)	8.2050
121	A	2977.64 (3101.7079)	21.0872
122	A	2995.17 (3119.9680)	40.4073
123	A	2999.48 (3124.4603)	36.8257
124	A	3007.61 (3132.9318)	1.2393
125	A	3011.63 (3137.1131)	20.7659
126	A	3012.61 (3138.1405)	6.5028
127	A	3013.20 (3138.7538)	14.0538
128	A	3017.15 (3142.8600)	3.4011
129	A	3017.36 (3143.0869)	2.8389
130	A	3021.40 (3147.2898)	10.3193
131	A	3028.99 (3155.1980)	12.6581
132	A	3034.77 (3161.2192)	5.1744
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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