WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C10H20O
Symmetry	C1
Basis	6-311+G(2d,p)
RM062X Energy	-468.266483756 Hartree
ZPE	0.288698 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-467.965770 Hartree
Enthalpy	-467.964825 Hartree
Free Energy	-468.014612 Hartree
Cv	48.419 cal/mol-K
Entropy	104.786 cal/mol-K
Dipole Moment	1.4771 Debye
Server	batch (127085)
CPU time	52709.5 sec

Step	Energy
0	-468.266249467
1	-468.266399123
2	-468.266422710
3	-468.266433822
4	-468.266441139
5	-468.266448340
6	-468.266459173
7	-468.266468072
8	-468.266458155
9	-468.266460862
10	-468.266466464
11	-468.266483259
12	-468.266483814
13	-468.266483421
14	-468.266483756
15	-468.266483756
16	-468.266483756
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.98368	0.06616844244
b	0.67848	0.02263165673
c	0.63209	0.02108425289

Atom	Symbol	Charge
1	C	-0.179710
2	C	-0.184316
3	C	-0.282411
4	C	-0.568833
5	C	0.033726
6	C	-0.472275
7	H	0.163108
8	H	0.169440
9	H	0.130468
10	O	-0.384288
11	H	0.262774
12	H	0.168888
13	H	0.157875
14	H	0.143740
15	H	0.173110
16	C	0.416260
17	C	-0.581081
18	H	0.159881
19	H	0.165514
20	H	0.159775
21	C	-0.544023
22	H	0.149806
23	H	0.159836
24	H	0.157659
25	C	-0.529005
26	H	0.166477
27	H	0.161404
28	H	0.157596
29	H	0.143533
30	H	0.146910
31	H	0.178160

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	46.2280	0.2312
2	A	84.1121	1.0620
3	A	185.3654	1.0979
4	A	196.6975	1.2998
5	A	226.8082	0.3982
6	A	246.5131	0.2245
7	A	273.0612	0.6063
8	A	299.2497	0.5809
9	A	308.7394	0.2750
10	A	336.9576	0.2926
11	A	347.6007	122.0489
12	A	361.3651	2.6247
13	A	387.5358	4.5547
14	A	397.9951	4.3833
15	A	408.6567	3.1635
16	A	444.2570	0.1720
17	A	482.4095	1.3322
18	A	498.5390	4.7280
19	A	534.0097	0.8923
20	A	687.7566	3.0235
21	A	777.6127	0.6669
22	A	786.5048	0.1817
23	A	841.2844	0.8474
24	A	847.0461	1.5733
25	A	925.5416	5.2648
26	A	935.2784	1.4573
27	A	944.1712	1.8808
28	A	948.7317	1.2554
29	A	950.2550	0.8558
30	A	960.4374	0.9642
31	A	995.8101	13.4947
32	A	1034.2153	0.8496
33	A	1041.7551	20.5577
34	A	1050.9821	21.5706
35	A	1064.3312	10.8118
36	A	1089.1567	0.6397
37	A	1100.9424	0.7591
38	A	1143.6525	3.3562
39	A	1157.0040	20.1992
40	A	1200.3111	1.7877
41	A	1217.3485	9.7953
42	A	1258.0643	32.0997
43	A	1261.4056	2.5345
44	A	1270.5479	15.0431
45	A	1279.7218	10.0192
46	A	1312.5757	0.3745
47	A	1331.1015	0.1410
48	A	1340.6458	3.5373
49	A	1374.5722	7.5254
50	A	1382.6718	0.6851
51	A	1383.5653	3.7298
52	A	1394.6595	1.6620
53	A	1398.1777	11.7769
54	A	1404.6441	23.0999
55	A	1408.1754	6.9436
56	A	1430.5433	8.4634
57	A	1439.6598	6.7357
58	A	1473.3586	3.9382
59	A	1482.9684	5.8914
60	A	1485.4231	1.8352
61	A	1490.4233	0.9803
62	A	1490.8903	5.3618
63	A	1493.9661	1.9064
64	A	1507.0516	1.2147
65	A	1514.0731	6.5350
66	A	1517.1305	4.7596
67	A	1525.1089	16.5391
68	A	2987.8403	22.0862
69	A	3022.2504	23.1299
70	A	3030.0950	21.2527
71	A	3037.5689	49.9298
72	A	3038.6854	17.7146
73	A	3043.3231	13.8818
74	A	3052.0683	49.9816
75	A	3058.5663	7.1779
76	A	3061.6089	18.7162
77	A	3076.8943	32.0939
78	A	3098.6382	17.3484
79	A	3100.2338	9.4158
80	A	3102.6061	16.5029
81	A	3104.9323	5.1100
82	A	3109.9337	50.7101
83	A	3112.1146	54.0039
84	A	3118.8050	18.0665
85	A	3123.2395	12.0387
86	A	3128.2605	27.9388
87	A	3898.8691	32.4901
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

At the touch of love, everyone becomves a poet. -- Plato