WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H15N
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-290.369476188 Hartree
MP2 Energy	-291.32767116479 Hartree
ZPE	0.211929 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-291.106579 Hartree
Enthalpy	-291.105635 Hartree
Free Energy	-291.149416 Hartree
Cv	32.828 cal/mol-K
Entropy	92.144 cal/mol-K
Dipole Moment	0.7563 Debye
Server	batch (368899)
CPU time	2874.4 sec

Geometry Sequence Energies

Step	Energy
0	-290.299620791
1	-290.333627393
2	-290.343040260
3	-290.348266803
4	-290.352833745
5	-290.356125359
6	-290.359660063
7	-290.362200128
8	-290.365656040
9	-290.367755809
10	-290.368975203
11	-290.369285198
12	-290.368971827
13	-290.369296972
14	-290.369343662
15	-290.369426676
16	-290.369448167
17	-290.369484552
18	-290.369476188
19	-290.369476188
20	-290.369476188
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.498477
2	C	-0.128179
3	N	-0.564239
4	C	-0.117283
5	C	-0.470868
6	H	0.153178
7	H	0.157075
8	H	0.170754
9	H	0.159024
10	H	0.135110
11	C	-0.112277
12	C	-0.490279
13	H	0.159501
14	H	0.158129
15	H	0.174140
16	H	0.165042
17	H	0.133035
18	H	0.169573
19	H	0.163904
20	H	0.159550
21	H	0.161318
22	H	0.162267

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	63.0701	0.0821
2	A	92.0755	0.2305
3	A	124.1707	0.3067
4	A	203.0714	1.4231
5	A	238.0113	0.0493
6	A	257.6768	0.0722
7	A	284.4347	0.2816
8	A	329.6940	0.9920
9	A	354.3225	1.0886
10	A	437.7409	1.8994
11	A	489.4472	2.6817
12	A	547.4745	6.7156
13	A	763.4414	8.9856
14	A	805.3334	3.9694
15	A	826.8172	1.9587
16	A	843.8578	1.0554
17	A	944.4133	0.7336
18	A	961.0651	1.3165
19	A	1052.3165	8.7186
20	A	1108.0278	2.7006
21	A	1122.6106	0.6844
22	A	1131.9303	28.6010
23	A	1143.4841	1.9205
24	A	1156.6335	26.1152
25	A	1201.5761	10.5385
26	A	1272.5140	13.6495
27	A	1285.8180	22.4143
28	A	1348.2228	2.7444
29	A	1358.2775	18.5227
30	A	1399.0704	9.6838
31	A	1416.5428	14.6445
32	A	1433.2156	9.8922
33	A	1448.1927	0.5164
34	A	1460.8263	12.1238
35	A	1469.8305	21.1831
36	A	1471.7575	19.0126
37	A	1546.2319	4.1844
38	A	1551.9540	2.0940
39	A	1555.2110	4.7469
40	A	1557.8713	1.6716
41	A	1562.5743	2.6004
42	A	1564.1986	5.0931
43	A	1570.9172	2.8771
44	A	1576.2228	7.3812
45	A	1587.4351	1.1268
46	A	3007.0485	23.5552
47	A	3010.5912	89.2770
48	A	3106.5854	20.4747
49	A	3107.1428	17.3035
50	A	3110.2092	14.3611
51	A	3111.6646	20.4046
52	A	3129.6766	22.1820
53	A	3151.4765	21.3679
54	A	3159.7451	19.5067
55	A	3191.3013	23.8522
56	A	3195.6157	16.4505
57	A	3197.5239	41.6439
58	A	3203.3173	30.1256
59	A	3210.2812	27.0442
60	A	3214.2468	23.7171
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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