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	-313.222216003 Hartree
ZPE	0.199551 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-313.012377 Hartree
Enthalpy	-313.011433 Hartree
Free Energy	-313.058489 Hartree
Cv	36.356 cal/mol-K
Entropy	99.037 cal/mol-K
Dipole Moment	0.8408 Debye
Server	batch (331923)
CPU time	800.9 sec

Step	Energy
0	-313.213976007
1	-313.221516991
2	-313.221267371
3	-313.221866053
4	-313.221822026
5	-313.222181199
6	-313.222199010
7	-313.222214517
8	-313.222216003
9	-313.222216003
10	-313.222216003
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	10.57709	0.35281374557
b	0.54316	0.01811786739
c	0.52670	0.01756882089

Atom	Symbol	Charge
1	C	-0.403476
2	C	0.363124
3	C	-0.526599
4	H	0.184025
5	C	-0.256999
6	C	-0.251789
7	C	-0.246738
8	C	-0.247443
9	C	-0.441736
10	H	0.142402
11	H	0.141980
12	H	0.141980
13	H	0.130651
14	H	0.130650
15	H	0.129243
16	H	0.129244
17	H	0.129138
18	H	0.129137
19	H	0.145337
20	H	0.145341
21	H	0.166267
22	H	0.166259

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	57.4445	0.0523
2	A	79.0722	0.0277
3	A	80.0899	0.0000
4	A	135.6233	0.0007
5	A	152.9641	0.0001
6	A	177.5604	0.0749
7	A	248.7698	0.0001
8	A	275.2360	0.1013
9	A	348.5444	0.7141
10	A	358.7458	2.3108
11	A	454.1119	0.0430
12	A	537.6961	2.6280
13	A	596.6827	48.5990
14	A	610.9521	48.8290
15	A	740.1514	4.3309
16	A	751.5621	0.0791
17	A	803.8765	0.3731
18	A	900.0446	0.3197
19	A	902.6343	1.9118
20	A	954.7405	0.3633
21	A	1010.7424	0.1545
22	A	1025.8059	0.1478
23	A	1032.8097	0.3673
24	A	1060.7875	0.9968
25	A	1073.7691	0.0898
26	A	1143.3871	2.7558
27	A	1154.6600	0.0000
28	A	1238.3384	0.0632
29	A	1263.8938	5.5685
30	A	1295.4187	0.2549
31	A	1327.4858	0.9657
32	A	1333.5025	0.0777
33	A	1347.7519	0.0001
34	A	1352.8531	0.8012
35	A	1381.8102	4.5660
36	A	1414.1101	1.8845
37	A	1426.9836	0.2399
38	A	1443.2666	1.2465
39	A	1505.8430	0.8885
40	A	1516.5999	0.0755
41	A	1516.9551	0.5597
42	A	1525.5860	0.7855
43	A	1530.2808	5.9067
44	A	1536.0320	0.3983
45	A	1544.2607	4.1099
46	A	2240.0401	4.6669
47	A	3013.0042	0.7988
48	A	3017.2314	7.9304
49	A	3024.9163	10.4754
50	A	3028.4662	64.6957
51	A	3035.2570	0.5327
52	A	3042.3314	33.3965
53	A	3046.9319	2.4286
54	A	3047.9750	58.1631
55	A	3052.5540	6.1764
56	A	3068.0226	34.6830
57	A	3092.1562	69.8327
58	A	3107.0149	72.0371
59	A	3111.8171	43.9332
60	A	3495.5422	58.5029
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT