WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C12H24
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-471.749897483 Hartree
ZPE	0.339918 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-471.395980 Hartree
Enthalpy	-471.395036 Hartree
Free Energy	-471.447827 Hartree
Cv	56.704 cal/mol-K
Entropy	111.107 cal/mol-K
Dipole Moment	0.0527 Debye
Server	batch (396372)
CPU time	2387.6 sec

Step	Energy
0	-471.744351435
1	-471.749677571
2	-471.749823782
3	-471.749787806
4	-471.749892117
5	-471.749896976
6	-471.749897483
7	-471.749897483
8	-471.749897483
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.99648	0.03323899496
b	0.92492	0.03085201029
c	0.61687	0.02057656834

Atom	Symbol	Charge
1	C	-0.257255
2	C	0.095068
3	C	-0.068406
4	C	0.095068
5	C	-0.257255
6	C	-0.084616
7	C	-0.444756
8	H	0.137191
9	H	0.138506
10	H	0.138506
11	H	0.119872
12	H	0.117813
13	H	0.119826
14	C	-0.460848
15	H	0.142520
16	H	0.135391
17	H	0.145223
18	C	-0.454226
19	H	0.141221
20	H	0.136427
21	H	0.136911
22	H	0.108565
23	C	-0.476229
24	H	0.144048
25	H	0.144048
26	H	0.147126
27	C	-0.460848
28	H	0.142520
29	H	0.145223
30	H	0.135391
31	C	-0.454226
32	H	0.141221
33	H	0.136911
34	H	0.136427
35	H	0.117813
36	H	0.119826

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A'	86.2953	0.0099
2	A"	124.1353	0.0036
3	A'	164.3090	0.0230
4	A"	174.7980	0.1794
5	A"	222.1573	0.0179
6	A"	230.6749	0.0077
7	A'	232.1332	0.0457
8	A"	253.3243	0.0351
9	A"	262.2525	0.0013
10	A'	267.5924	0.0067
11	A'	285.7787	0.0004
12	A"	304.2836	0.0683
13	A'	319.9891	0.0598
14	A"	323.5288	0.0005
15	A'	339.3895	0.0028
16	A"	366.7029	0.1128
17	A'	371.6604	0.0169
18	A'	410.3705	0.1187
19	A"	427.1636	0.1940
20	A'	453.9296	0.0129
21	A"	465.5938	0.0020
22	A"	524.0518	0.0840
23	A'	544.3905	0.4655
24	A'	590.5124	0.6919
25	A'	715.8227	1.0152
26	A"	763.3909	1.1800
27	A'	864.3561	0.2570
28	A"	864.9721	1.3381
29	A'	871.7233	0.2625
30	A"	920.9401	0.0141
31	A"	934.0129	0.0604
32	A'	945.9290	2.2859
33	A"	950.2426	1.1052
34	A'	950.7648	0.5533
35	A'	982.5449	1.6710
36	A"	1001.2419	0.0903
37	A'	1004.0358	0.9422
38	A'	1030.7456	0.0216
39	A"	1032.1040	0.3260
40	A'	1070.4752	0.3911
41	A"	1092.6885	0.9940
42	A'	1102.0410	1.8855
43	A'	1119.2927	0.4526
44	A"	1121.6525	14.7571
45	A"	1160.3390	2.2091
46	A"	1197.8176	2.7095
47	A'	1221.9005	0.4941
48	A"	1240.4967	0.8372
49	A'	1250.1038	1.7135
50	A'	1262.6351	10.9552
51	A"	1295.3816	2.8581
52	A'	1340.2156	0.5418
53	A'	1344.8754	0.7039
54	A"	1348.6387	0.0006
55	A'	1375.9439	0.2609
56	A"	1386.4871	0.7668
57	A"	1408.7165	1.5245
58	A'	1418.8947	1.0203
59	A"	1424.5978	0.1410
60	A'	1431.7460	6.7090
61	A'	1434.8893	3.0224
62	A'	1437.3335	6.9925
63	A"	1450.3590	11.9830
64	A'	1460.9003	4.4458
65	A"	1501.7549	0.1991
66	A'	1512.4996	0.5829
67	A"	1514.3531	0.1491
68	A"	1516.4851	0.6653
69	A'	1521.3688	1.1640
70	A'	1525.1160	4.1090
71	A'	1527.7506	14.4153
72	A"	1528.5714	2.5922
73	A"	1536.5040	0.0084
74	A"	1538.7474	12.1667
75	A'	1543.7415	0.0094
76	A'	1546.1107	0.3333
77	A"	1550.0457	0.2663
78	A'	1552.2586	11.4625
79	A'	2989.1567	13.0682
80	A"	2998.6704	13.8971
81	A'	3004.4010	37.0486
82	A'	3028.7050	5.0020
83	A'	3035.0459	52.7520
84	A"	3040.0412	22.1529
85	A'	3040.7915	37.9681
86	A"	3043.2039	26.0414
87	A'	3050.7500	12.4590
88	A"	3051.6252	51.4255
89	A'	3055.3215	39.2854
90	A'	3069.7683	13.5185
91	A'	3099.1587	32.6841
92	A"	3100.9146	16.3945
93	A'	3101.6093	39.6924
94	A"	3104.3919	28.9314
95	A"	3108.8823	47.1725
96	A'	3109.5841	25.4948
97	A"	3112.2529	13.6739
98	A'	3117.0416	117.0162
99	A"	3132.1055	0.8637
100	A"	3134.7832	55.4714
101	A'	3135.1745	36.6245
102	A'	3151.6980	30.8728
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID