WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT(AddRedundant) FREQ Geom=Connectivity
Stoichiometry	C7H16
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-276.388909639 Hartree
ZPE	0.218638 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-276.161492 Hartree
Enthalpy	-276.160548 Hartree
Free Energy	-276.203173 Hartree
Cv	32.518 cal/mol-K
Entropy	89.712 cal/mol-K
Dipole Moment	0.0498 Debye
Server	batch (390258)
CPU time	1096.3 sec

Step	Energy
0	-276.386513609
1	-276.386897985
2	-276.388010205
3	-276.388835515
4	-276.388905285
5	-276.388908787
6	-276.388909588
7	-276.388909639
8	-276.388909639
9	-276.388909639
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.65920	0.18877059275
b	1.10983	0.03701994398
c	0.99537	0.03320196934

Atom	Symbol	Charge
1	C	-0.443298
2	C	-0.248072
3	C	-0.269828
4	C	-0.053842
5	C	-0.256562
6	C	-0.448914
7	H	0.141313
8	H	0.146068
9	H	0.140289
10	H	0.130523
11	H	0.127474
12	C	-0.452415
13	H	0.143055
14	H	0.138702
15	H	0.142219
16	H	0.117270
17	H	0.128340
18	H	0.129982
19	H	0.133349
20	H	0.132240
21	H	0.140502
22	H	0.140962
23	H	0.140641

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	-120.4699	0.0022
2	A	89.2786	0.0017
3	A	116.0307	0.0030
4	A	192.7234	0.0573
5	A	224.5689	0.0576
6	A	244.5076	0.0096
7	A	255.9797	0.0196
8	A	301.6618	0.0124
9	A	326.2950	0.0224
10	A	371.1087	0.1367
11	A	416.2279	0.3113
12	A	554.8973	0.5683
13	A	733.2474	1.9871
14	A	776.3893	1.4181
15	A	807.0281	1.2703
16	A	872.8080	0.3730
17	A	884.3311	0.6007
18	A	942.7724	2.2453
19	A	981.1056	2.6051
20	A	1011.3026	2.7526
21	A	1041.8692	0.6513
22	A	1071.7968	0.4205
23	A	1080.1905	0.3557
24	A	1096.1988	0.8265
25	A	1165.2389	6.2709
26	A	1184.0262	0.3812
27	A	1211.2646	0.8330
28	A	1287.7760	0.6396
29	A	1319.0547	2.1753
30	A	1331.8509	5.5763
31	A	1353.4820	1.9278
32	A	1361.2796	2.3276
33	A	1389.9583	2.3705
34	A	1401.1173	0.1691
35	A	1419.4633	0.2414
36	A	1437.4140	0.4664
37	A	1441.4380	2.3578
38	A	1442.8320	4.9881
39	A	1513.1749	1.6492
40	A	1517.0303	0.4643
41	A	1524.1881	2.4951
42	A	1527.1339	5.0310
43	A	1529.0964	6.2912
44	A	1533.1676	2.0692
45	A	1537.2918	8.7799
46	A	1542.2494	2.3272
47	A	1546.3440	1.9361
48	A	3000.2509	8.9065
49	A	3015.7131	16.2495
50	A	3021.2761	30.8961
51	A	3037.6661	7.5341
52	A	3039.9923	52.6738
53	A	3043.1643	25.7871
54	A	3049.8722	12.2690
55	A	3050.7745	32.3044
56	A	3054.0609	47.8480
57	A	3074.4122	16.6921
58	A	3105.0091	28.6495
59	A	3105.4403	49.4633
60	A	3110.0571	34.9211
61	A	3112.4622	78.7833
62	A	3117.8361	63.0801
63	A	3124.9075	36.5292
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY