WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C13H20O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-582.617252863 Hartree
ZPE	0.299268 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-582.300718 Hartree
Enthalpy	-582.299773 Hartree
Free Energy	-582.365679 Hartree
Cv	61.284 cal/mol-K
Entropy	138.709 cal/mol-K
Dipole Moment	3.0443 Debye
Server	batch (526805)
CPU time	10566 sec

Step	Energy
0	-582.610259297
1	-582.612826418
2	-582.614441763
3	-582.616313472
4	-582.616877333
5	-582.617027252
6	-582.617128884
7	-582.617197553
8	-582.617234492
9	-582.617248360
10	-582.617251030
11	-582.617252389
12	-582.617252773
13	-582.617252860
14	-582.617252872
15	-582.617252863
16	-582.617252863
17	-582.617252863
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.51444	0.05051628083
b	0.20588	0.00686741759
c	0.18793	0.00626867004

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	16.2313	0.0048
2	A	30.1019	0.1934
3	A	40.8108	1.7791
4	A	51.8351	3.4140
5	A	57.6494	0.8417
6	A	98.4889	0.6682
7	A	114.1717	0.0277
8	A	124.7260	3.6269
9	A	149.1041	0.1265
10	A	155.3033	0.7099
11	A	187.1827	0.1072
12	A	200.1445	0.3595
13	A	213.2983	0.3109
14	A	260.1271	1.1991
15	A	288.3164	1.3822
16	A	302.5091	0.3471
17	A	337.0451	0.9638
18	A	382.4429	0.5067
19	A	397.7991	0.6785
20	A	425.8822	1.7062
21	A	458.8088	2.0286
22	A	489.0964	1.0425
23	A	510.6965	0.4373
24	A	523.1427	26.8787
25	A	590.2114	6.9766
26	A	621.9695	0.8304
27	A	695.2817	9.1329
28	A	763.8505	1.3271
29	A	791.9677	17.8251
30	A	805.1889	4.2610
31	A	840.7346	3.8258
32	A	864.1914	8.0703
33	A	898.3922	0.6876
34	A	942.3814	11.2787
35	A	974.1350	1.3755
36	A	983.1840	88.7486
37	A	997.3014	1.1725
38	A	999.9547	3.3778
39	A	1022.5250	6.3944
40	A	1027.3556	3.0007
41	A	1031.3173	3.6265
42	A	1052.7185	7.9737
43	A	1075.7681	7.2263
44	A	1079.7169	4.5490
45	A	1117.2606	12.0910
46	A	1119.2331	7.6331
47	A	1146.7541	6.4664
48	A	1179.7287	4.3361
49	A	1207.8589	193.0335
50	A	1232.1052	4.2584
51	A	1263.5345	2.1486
52	A	1291.4669	5.2742
53	A	1301.8187	40.4575
54	A	1329.4017	2.0804
55	A	1362.4085	1.7655
56	A	1379.5310	21.6502
57	A	1406.4894	25.5580
58	A	1406.6473	3.3901
59	A	1439.5580	3.7511
60	A	1440.2180	9.4952
61	A	1450.8474	0.8901
62	A	1472.2979	91.8281
63	A	1496.6687	10.4105
64	A	1501.9901	0.7217
65	A	1504.4846	7.0699
66	A	1507.0119	6.0903
67	A	1508.6971	4.1256
68	A	1516.6503	0.6383
69	A	1520.5281	12.3677
70	A	1523.0429	3.6233
71	A	1528.9286	4.2173
72	A	1537.0793	10.2920
73	A	1636.2166	268.3144
74	A	1685.4615	201.6125
75	A	1753.1356	2.9237
76	A	1766.5045	96.3108
77	A	3023.7785	29.3339
78	A	3026.7054	31.3772
79	A	3030.5321	20.0408
80	A	3032.9595	45.0077
81	A	3044.5628	3.7033
82	A	3049.3704	44.5240
83	A	3067.7296	9.8165
84	A	3070.0081	21.4088
85	A	3072.8041	43.2415
86	A	3085.4316	2.8803
87	A	3100.8257	13.3835
88	A	3103.4779	27.3271
89	A	3120.2790	4.2689
90	A	3128.0809	53.6361
91	A	3135.0393	20.3363
92	A	3144.3563	32.4107
93	A	3153.0051	9.2133
94	A	3166.0109	11.4364
95	A	3176.0462	28.0121
96	A	3225.8009	8.0409
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne