WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C11H16O
Symmetry	C1
Basis	6-311+G(2d,p)
RM062X Energy	-503.94836744 Hartree
ZPE	0.246607 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-503.689078 Hartree
Enthalpy	-503.688134 Hartree
Free Energy	-503.740607 Hartree
Cv	47.580 cal/mol-K
Entropy	110.440 cal/mol-K
Dipole Moment	1.3557 Debye
Server	batch (127057)
CPU time	55447.1 sec

Step	Energy
0	-503.947767089
1	-503.948259692
2	-503.947970846
3	-503.948318473
4	-503.948351922
5	-503.948358136
6	-503.948360070
7	-503.948361283
8	-503.948361813
9	-503.948362296
10	-503.948362949
11	-503.948364521
12	-503.948365663
13	-503.948365932
14	-503.948366453
15	-503.948367357
16	-503.948367421
17	-503.948367440
18	-503.948367440
19	-503.948367440
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.29981	0.04335699466
b	0.70048	0.02336549774
c	0.54593	0.01821026465

Atom	Symbol	Charge
1	C	-0.658482
2	C	0.525070
3	C	-0.256031
4	C	0.357714
5	C	-0.235238
6	C	-0.261303
7	C	-0.162231
8	H	0.123127
9	H	0.119707
10	H	0.121109
11	C	-0.527970
12	H	0.175903
13	H	0.161896
14	H	0.182912
15	O	-0.311236
16	C	-0.169077
17	C	-0.138761
18	C	-0.670683
19	H	0.159083
20	H	0.154493
21	H	0.155292
22	H	0.163644
23	H	0.163006
24	H	0.157986
25	H	0.145565
26	H	0.162285
27	H	0.181323
28	H	0.180896

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	52.5867	0.1760
2	A	59.1970	0.7079
3	A	101.6613	0.1653
4	A	128.6486	0.0820
5	A	151.9669	0.1613
6	A	166.8294	0.2412
7	A	220.2262	1.6068
8	A	226.7116	0.3238
9	A	230.6707	1.0152
10	A	255.4273	0.8284
11	A	286.5624	3.0997
12	A	331.4961	4.3144
13	A	366.6080	8.0142
14	A	474.5794	1.5043
15	A	487.3581	1.7488
16	A	508.9420	1.5450
17	A	522.7996	1.0009
18	A	567.2504	0.2961
19	A	604.3143	1.0418
20	A	677.4679	2.3837
21	A	769.9816	2.7136
22	A	791.7135	42.6306
23	A	797.1271	1.5447
24	A	831.5751	5.0585
25	A	904.8912	2.8904
26	A	909.0243	7.8083
27	A	919.9552	0.1035
28	A	947.4569	1.9449
29	A	994.9479	0.2058
30	A	1008.8511	2.7028
31	A	1048.6142	4.2098
32	A	1053.0376	13.3333
33	A	1064.2774	3.1517
34	A	1066.8363	3.0401
35	A	1091.5035	54.3812
36	A	1130.1257	41.6860
37	A	1138.2348	3.6448
38	A	1188.9617	0.3153
39	A	1197.6609	4.3016
40	A	1245.5825	108.5586
41	A	1288.6829	0.6983
42	A	1296.2535	0.9207
43	A	1305.1672	40.8727
44	A	1313.8145	0.5762
45	A	1341.3198	16.8001
46	A	1350.3462	5.3050
47	A	1411.2871	3.9508
48	A	1415.8231	0.7162
49	A	1417.5350	1.9183
50	A	1427.8375	15.3918
51	A	1478.5043	8.2393
52	A	1485.9752	3.1273
53	A	1492.7837	12.9042
54	A	1497.9708	3.2990
55	A	1499.6632	7.7101
56	A	1503.7407	7.9278
57	A	1504.4073	5.7263
58	A	1518.4231	4.9933
59	A	1526.9982	10.7724
60	A	1531.4344	82.7264
61	A	1668.8577	4.5946
62	A	1671.4591	2.1941
63	A	3046.2504	17.3293
64	A	3047.3703	18.4742
65	A	3048.9458	8.7512
66	A	3053.1940	0.7968
67	A	3062.2060	62.1129
68	A	3091.3201	3.1412
69	A	3109.2438	12.1912
70	A	3110.2385	12.7951
71	A	3112.1853	1.7144
72	A	3124.5433	16.9996
73	A	3125.6790	50.4601
74	A	3143.5981	4.6857
75	A	3152.7291	3.8006
76	A	3169.8062	3.0846
77	A	3182.1133	8.1720
78	A	3198.7687	10.6462
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson