WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C12H18
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-468.083733553 Hartree
ZPE	0.275937 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-467.797605 Hartree
Enthalpy	-467.796661 Hartree
Free Energy	-467.843038 Hartree
Cv	42.685 cal/mol-K
Entropy	97.609 cal/mol-K
Dipole Moment	0.3597 Debye
Server	batch (271615)
CPU time	2550.4 sec

Step	Energy
0	-467.935231569
1	-467.996844937
2	-468.053568040
3	-468.074516708
4	-468.081707131
5	-468.083405876
6	-468.083723062
7	-468.083732753
8	-468.083733397
9	-468.083733553
10	-468.083733553
11	-468.083733553
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.78132	0.05941843941
b	0.68402	0.02281645124
c	0.57676	0.01923864275

Atom	Symbol	Charge
1	C	-0.259513
2	C	-0.331709
3	C	0.095569
4	C	-0.152679
5	C	-0.262057
6	C	-0.264498
7	H	0.131404
8	H	0.128891
9	H	0.130511
10	H	0.127081
11	C	-0.152679
12	C	0.095569
13	C	-0.331709
14	C	-0.259513
15	C	-0.264498
16	C	-0.262057
17	H	0.130511
18	H	0.127081
19	H	0.128891
20	H	0.131404
21	H	0.133268
22	H	0.130823
23	H	0.137704
24	H	0.140372
25	H	0.114834
26	H	0.114834
27	H	0.137704
28	H	0.140372
29	H	0.130823
30	H	0.133268

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	91.2231	0.0001
2	A'	93.5027	0.2406
3	A"	168.6568	0.1156
4	A'	188.9577	0.0423
5	A'	244.1307	0.4055
6	A"	307.3223	0.0609
7	A'	307.9081	0.0934
8	A"	385.2557	1.9511
9	A'	387.8080	1.2138
10	A'	444.3999	1.8036
11	A"	444.5430	0.0033
12	A"	450.0660	0.0790
13	A"	512.9080	1.3601
14	A'	538.9953	1.6311
15	A"	671.6195	0.7193
16	A"	706.0529	0.2069
17	A'	707.2190	0.0464
18	A'	777.5621	0.6506
19	A"	798.0607	0.2541
20	A'	826.2935	0.4995
21	A"	839.2588	2.5112
22	A'	842.4197	0.7658
23	A"	892.3801	1.6915
24	A'	916.6160	1.9447
25	A"	939.1724	1.9610
26	A'	940.8988	2.2430
27	A"	944.0276	0.1796
28	A'	990.9466	2.0978
29	A"	999.2685	3.6666
30	A'	1057.3883	0.2135
31	A"	1063.5622	1.7142
32	A'	1067.2260	0.3609
33	A"	1075.2317	0.2304
34	A'	1104.2723	0.2927
35	A'	1114.0242	0.7703
36	A"	1142.7933	0.0001
37	A'	1157.4714	0.6144
38	A"	1166.1922	0.0119
39	A"	1195.8377	17.9199
40	A'	1211.1647	0.5519
41	A"	1229.8761	0.3319
42	A'	1259.9259	1.3374
43	A"	1270.8313	4.9887
44	A'	1277.7173	0.4633
45	A"	1293.0417	1.5058
46	A'	1293.7130	0.8883
47	A"	1314.0400	1.9344
48	A'	1350.0875	3.6051
49	A"	1351.5091	11.6962
50	A"	1365.4263	1.4197
51	A'	1368.9978	0.1129
52	A"	1375.2320	0.0400
53	A'	1380.7770	2.5841
54	A"	1391.7214	0.2163
55	A'	1393.4240	1.2543
56	A"	1394.9529	6.8852
57	A'	1395.2476	0.0630
58	A"	1502.5117	0.7361
59	A'	1505.7801	3.5705
60	A"	1510.4602	2.0569
61	A'	1515.7448	1.5374
62	A"	1517.6049	3.0641
63	A'	1518.4355	7.9482
64	A"	1527.1412	0.5404
65	A'	1529.0787	3.1560
66	A'	1774.8961	2.9307
67	A"	2997.6169	13.1614
68	A'	3005.6617	37.9424
69	A"	3005.8278	30.2299
70	A'	3011.7327	74.4399
71	A"	3020.8680	53.5871
72	A'	3021.3467	17.4485
73	A"	3032.4888	1.7344
74	A"	3032.7716	2.0058
75	A'	3033.0408	45.2652
76	A'	3039.5849	59.0504
77	A"	3068.7903	48.2084
78	A'	3070.2694	98.9190
79	A"	3071.1123	36.4841
80	A'	3073.5495	65.0823
81	A"	3073.8922	7.6605
82	A'	3078.0311	4.6958
83	A"	3080.0027	87.3571
84	A'	3084.9218	121.1874
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET