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	-468.488444362 Hartree
ZPE	0.285804 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-468.190264 Hartree
Enthalpy	-468.189320 Hartree
Free Energy	-468.239999 Hartree
Cv	49.235 cal/mol-K
Entropy	106.664 cal/mol-K
Dipole Moment	1.4879 Debye
Server	batch (686218)
CPU time	49053.9 sec

Step	Energy
0	-468.481331959
1	-468.488168679
2	-468.488355866
3	-468.488385483
4	-468.488413955
5	-468.488430956
6	-468.488438275
7	-468.488441474
8	-468.488443781
9	-468.488444269
10	-468.488444329
11	-468.488444362
12	-468.488444362
13	-468.488444362
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.97389	0.06584188319
b	0.66268	0.02210462546
c	0.61706	0.02058290606

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	40.7837	0.1939
2	A	80.0667	0.9824
3	A	179.2448	0.5820
4	A	192.8550	1.7337
5	A	199.2984	0.4685
6	A	247.9973	2.2520
7	A	260.3647	3.6056
8	A	262.8295	0.0192
9	A	273.4137	118.4739
10	A	281.1446	0.1468
11	A	336.4788	0.2527
12	A	346.9862	0.2356
13	A	383.4113	1.3447
14	A	396.7515	3.5868
15	A	403.3537	2.6719
16	A	443.6550	0.0833
17	A	477.0632	1.3399
18	A	492.7208	3.7718
19	A	528.8686	0.6851
20	A	675.5239	3.6617
21	A	760.4733	0.8224
22	A	782.9706	0.2303
23	A	825.0274	1.0397
24	A	827.4375	2.6878
25	A	904.6189	4.4201
26	A	914.2405	2.2076
27	A	930.6074	0.8875
28	A	933.0459	0.5632
29	A	945.4595	3.9063
30	A	960.0644	0.1859
31	A	965.6097	36.3376
32	A	1023.9459	18.0678
33	A	1027.1939	0.0619
34	A	1040.0138	24.2561
35	A	1050.6265	0.6525
36	A	1078.9840	1.4784
37	A	1085.6523	0.9734
38	A	1132.1904	0.3670
39	A	1144.3078	18.1859
40	A	1194.4048	0.4102
41	A	1205.8843	7.9585
42	A	1245.4108	5.0534
43	A	1251.1909	33.8776
44	A	1255.1143	11.1289
45	A	1272.7380	8.5365
46	A	1306.9007	0.7784
47	A	1336.3595	0.3984
48	A	1341.4716	2.6910
49	A	1366.7639	9.7555
50	A	1376.9185	0.0060
51	A	1382.4660	0.9357
52	A	1393.2455	4.3606
53	A	1399.5095	9.6689
54	A	1403.0227	5.0432
55	A	1404.3457	13.6743
56	A	1425.8642	6.2325
57	A	1432.8021	7.9039
58	A	1477.0716	4.0190
59	A	1483.3914	2.1025
60	A	1489.2803	3.4673
61	A	1489.5789	5.4250
62	A	1490.0721	1.3950
63	A	1493.9578	0.2359
64	A	1502.8102	0.7790
65	A	1509.9533	5.4433
66	A	1513.0935	3.9264
67	A	1523.1653	19.1410
68	A	2953.1900	25.6121
69	A	2973.8230	39.9794
70	A	3000.4515	63.4576
71	A	3015.0887	18.9140
72	A	3017.8328	47.4894
73	A	3018.8033	41.6392
74	A	3024.0918	17.2263
75	A	3026.8225	12.2241
76	A	3037.0572	27.0545
77	A	3041.2084	40.3360
78	A	3062.8639	31.7676
79	A	3069.1580	0.2566
80	A	3071.6803	14.4806
81	A	3073.6210	8.5463
82	A	3076.8509	93.6104
83	A	3081.8667	76.4203
84	A	3092.4109	9.3191
85	A	3094.5337	36.5887
86	A	3095.7816	50.4257
87	A	3824.4151	21.6323
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR