WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C8H14
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-313.234195116 Hartree
ZPE	0.199927 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-313.024550 Hartree
Enthalpy	-313.023606 Hartree
Free Energy	-313.069414 Hartree
Cv	34.331 cal/mol-K
Entropy	96.411 cal/mol-K
Dipole Moment	0.0002 Debye
Server	batch (331924)
CPU time	706.3 sec

Step	Energy
0	-313.226852744
1	-313.233689271
2	-313.232450922
3	-313.233913193
4	-313.234136056
5	-313.234116517
6	-313.234194978
7	-313.234195116
8	-313.234195116
9	-313.234195116
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	12.13586	0.40480871604
b	0.51346	0.01712718203
c	0.50178	0.01673757917

Atom	Symbol	Charge
1	C	-0.441261
2	C	-0.246854
3	C	-0.391679
4	C	0.038701
5	C	0.038693
6	C	-0.391666
7	C	-0.246850
8	C	-0.441261
9	H	0.146878
10	H	0.142845
11	H	0.142843
12	H	0.145054
13	H	0.145057
14	H	0.159208
15	H	0.159205
16	H	0.159208
17	H	0.159202
18	H	0.145055
19	H	0.145057
20	H	0.142844
21	H	0.146878
22	H	0.142844

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	-29.5677	0.0278
2	A	63.1752	0.6532
3	A	64.9220	0.1972
4	A	98.1080	0.0000
5	A	147.5021	0.0000
6	A	233.5520	5.1486
7	A	241.1759	0.0000
8	A	244.0303	1.1113
9	A	292.7985	0.0000
10	A	328.4570	2.5828
11	A	385.8775	0.0000
12	A	489.2830	3.5136
13	A	498.4287	0.0000
14	A	750.0275	5.2676
15	A	750.4644	0.0002
16	A	798.5848	0.0000
17	A	882.5127	0.0010
18	A	882.5807	0.7692
19	A	893.2139	4.9576
20	A	907.8818	0.0000
21	A	1043.7982	2.4083
22	A	1048.9054	0.0000
23	A	1118.6350	0.0007
24	A	1118.9732	6.5041
25	A	1135.4646	0.0000
26	A	1137.8417	0.5408
27	A	1170.3591	0.4609
28	A	1273.7081	0.0000
29	A	1274.1736	0.2945
30	A	1320.8702	0.0019
31	A	1321.1175	40.2374
32	A	1335.8617	0.0161
33	A	1335.9148	0.0000
34	A	1400.2517	0.0000
35	A	1402.9782	4.6858
36	A	1440.3828	1.7231
37	A	1440.4769	0.0001
38	A	1505.3477	5.3604
39	A	1507.6880	0.0000
40	A	1522.2251	0.0013
41	A	1522.2446	0.6778
42	A	1528.6885	0.0054
43	A	1528.7036	12.6916
44	A	1538.1749	0.0006
45	A	1538.3012	7.2250
46	A	2364.0139	0.0000
47	A	3016.0033	52.0820
48	A	3016.1928	0.0144
49	A	3041.9378	61.2155
50	A	3042.1680	0.0006
51	A	3042.4756	0.0017
52	A	3043.0621	21.3695
53	A	3053.2660	0.0208
54	A	3053.5135	64.1687
55	A	3084.3340	0.0093
56	A	3084.4609	7.4955
57	A	3110.7336	0.0074
58	A	3110.9524	138.7925
59	A	3115.5413	77.4597
60	A	3115.5457	0.6206
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II