WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C10H20O
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-468.489478598 Hartree
ZPE	0.285744 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-468.191328 Hartree
Enthalpy	-468.190383 Hartree
Free Energy	-468.241037 Hartree
Cv	49.350 cal/mol-K
Entropy	106.609 cal/mol-K
Dipole Moment	1.6954 Debye
Server	batch (686219)
CPU time	40817.9 sec

Step	Energy
0	-468.482262274
1	-468.489293006
2	-468.489455664
3	-468.489470947
4	-468.489474999
5	-468.489477975
6	-468.489478487
7	-468.489478598
8	-468.489478598
9	-468.489478598
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.23856	0.07467032409
b	0.59497	0.01984606297
c	0.54014	0.01801713104

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	46.5230	0.3457
2	A	78.7929	0.6682
3	A	179.2117	0.8245
4	A	212.6622	1.5911
5	A	219.1220	1.4394
6	A	240.7308	0.5000
7	A	259.0033	1.6438
8	A	263.2870	0.3032
9	A	271.0578	81.5720
10	A	280.0295	20.1220
11	A	319.1118	6.0649
12	A	328.6415	0.9088
13	A	356.4110	4.2358
14	A	387.7167	0.0202
15	A	443.9628	0.0395
16	A	448.0776	0.3019
17	A	469.2187	3.7917
18	A	487.8739	1.6774
19	A	512.2964	3.1546
20	A	579.4840	6.7375
21	A	757.7319	1.2218
22	A	797.0838	0.4034
23	A	799.9327	1.0275
24	A	870.6600	0.4600
25	A	914.9033	5.0317
26	A	919.8628	2.6797
27	A	929.8250	0.4004
28	A	933.4456	0.7465
29	A	960.2331	0.6906
30	A	966.5572	4.5164
31	A	991.7287	12.5760
32	A	1026.3227	2.3545
33	A	1038.1815	4.6930
34	A	1043.1492	12.0702
35	A	1070.0492	38.1894
36	A	1080.4848	36.8567
37	A	1084.0448	32.0698
38	A	1127.2194	4.5797
39	A	1140.4911	3.7032
40	A	1200.5740	17.8225
41	A	1218.1388	2.5827
42	A	1245.1923	8.0264
43	A	1255.0927	4.3581
44	A	1260.1068	16.8758
45	A	1287.4572	2.4841
46	A	1294.9496	12.5168
47	A	1333.1755	1.2708
48	A	1343.1100	0.8981
49	A	1351.5450	1.4463
50	A	1356.9262	0.9597
51	A	1375.2262	0.5151
52	A	1388.7830	5.3375
53	A	1400.6882	12.6672
54	A	1403.2927	6.8481
55	A	1404.2727	13.8556
56	A	1431.9788	1.3942
57	A	1433.3101	9.0380
58	A	1484.4893	0.8929
59	A	1487.5235	1.3300
60	A	1490.4498	0.8055
61	A	1491.7309	2.6442
62	A	1494.7409	1.3345
63	A	1499.2340	9.1750
64	A	1507.8988	0.6241
65	A	1510.8937	5.1602
66	A	1513.6234	3.7672
67	A	1522.9371	18.9830
68	A	2948.6234	38.5330
69	A	2966.3180	11.6867
70	A	3001.5762	52.0732
71	A	3010.2037	5.1582
72	A	3015.2358	1.5634
73	A	3016.2078	22.5212
74	A	3019.6765	19.0127
75	A	3020.7711	55.2057
76	A	3028.0212	26.1377
77	A	3041.9451	56.0971
78	A	3063.8731	37.5972
79	A	3070.2457	5.8183
80	A	3071.6469	14.1105
81	A	3072.9232	12.2030
82	A	3076.6043	74.0148
83	A	3080.7032	87.1565
84	A	3090.2470	1.4088
85	A	3093.8492	58.9830
86	A	3095.0120	37.9605
87	A	3821.0305	20.0196
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams