WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C8H18O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-390.915801047 Hartree
ZPE	0.250852 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-390.652924 Hartree
Enthalpy	-390.651980 Hartree
Free Energy	-390.702117 Hartree
Cv	44.763 cal/mol-K
Entropy	105.522 cal/mol-K
Dipole Moment	1.3736 Debye
Server	batch (396378)
CPU time	2168 sec

Step	Energy
0	-390.909097868
1	-390.915178087
2	-390.915138208
3	-390.915476075
4	-390.915610477
5	-390.915716262
6	-390.915772047
7	-390.915791535
8	-390.915797334
9	-390.915798975
10	-390.915800097
11	-390.915800906
12	-390.915801047
13	-390.915801047
14	-390.915801047
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.23862	0.07467232548
b	1.04215	0.03476238218
c	0.86356	0.02880526100

Atom	Symbol	Charge
1	C	-0.262126
2	C	0.314887
3	C	-0.079822
4	C	-0.246572
5	C	-0.451336
6	H	0.142912
7	H	0.140520
8	H	0.141636
9	H	0.130186
10	H	0.142927
11	H	0.116075
12	C	-0.470703
13	H	0.150649
14	H	0.149092
15	H	0.123501
16	C	-0.475469
17	H	0.134902
18	H	0.140045
19	H	0.157410
20	O	-0.646451
21	H	0.386224
22	C	-0.451689
23	H	0.170340
24	H	0.138103
25	H	0.136314
26	H	0.126704
27	H	0.141743

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	45.7082	0.4089
2	A	64.6967	0.1616
3	A	83.0169	0.1400
4	A	190.3406	0.2257
5	A	205.3179	2.0452
6	A	224.7587	4.0975
7	A	235.9587	0.2172
8	A	262.0720	0.2621
9	A	279.1065	5.0021
10	A	298.2876	99.5389
11	A	332.6083	11.8650
12	A	341.5532	2.5179
13	A	360.2647	1.5207
14	A	381.5189	0.3469
15	A	390.2399	3.0304
16	A	466.0604	0.8201
17	A	486.1587	7.8018
18	A	611.7041	4.3940
19	A	735.5297	2.1268
20	A	774.7445	2.3451
21	A	789.7541	1.2346
22	A	831.6038	0.9759
23	A	910.0096	5.7650
24	A	932.3560	24.3044
25	A	984.1665	4.2560
26	A	994.0435	0.4736
27	A	1007.5352	15.9304
28	A	1021.1709	5.2211
29	A	1034.2922	5.8944
30	A	1076.4374	11.9144
31	A	1085.4908	8.9627
32	A	1106.1447	21.0735
33	A	1165.5113	13.0558
34	A	1186.4568	12.1314
35	A	1212.0546	8.2203
36	A	1226.7040	35.4697
37	A	1297.1672	5.6919
38	A	1310.7603	9.0775
39	A	1342.7299	4.3940
40	A	1368.6308	23.0177
41	A	1381.5387	2.1239
42	A	1398.1985	5.3713
43	A	1411.6227	6.2080
44	A	1434.4059	6.6980
45	A	1437.3250	5.0895
46	A	1439.4148	5.0100
47	A	1447.3057	2.2369
48	A	1507.6989	0.6884
49	A	1513.1996	0.7855
50	A	1522.0161	6.7611
51	A	1523.8215	0.5433
52	A	1526.9598	3.0016
53	A	1534.7611	7.8527
54	A	1537.0443	2.2525
55	A	1539.1398	6.7409
56	A	1542.6332	4.5187
57	A	1551.7443	6.6831
58	A	3008.8693	9.7259
59	A	3036.8817	20.7768
60	A	3043.5869	29.2508
61	A	3046.2977	25.6669
62	A	3053.3521	25.6538
63	A	3054.2996	28.0417
64	A	3058.9300	23.5574
65	A	3088.2021	8.5266
66	A	3098.4803	12.1018
67	A	3107.2584	19.2560
68	A	3109.4094	52.9737
69	A	3113.0391	31.9246
70	A	3115.1657	10.8394
71	A	3121.3898	112.3548
72	A	3132.1812	36.9363
73	A	3141.1040	25.5890
74	A	3145.9564	23.9209
75	A	3735.3979	4.9244
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White