WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C8H19O2(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-466.554050801 Hartree
ZPE	0.266624 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-466.273900 Hartree
Enthalpy	-466.272956 Hartree
Free Energy	-466.326007 Hartree
Cv	51.473 cal/mol-K
Entropy	111.656 cal/mol-K
Dipole Moment	10.6121 Debye
Server	batch (569402)
CPU time	8563 sec

Step	Energy
0	-466.523713602
1	-466.547444605
2	-466.551999162
3	-466.553432118
4	-466.553831203
5	-466.553972915
6	-466.554026706
7	-466.554036799
8	-466.554049139
9	-466.554050230
10	-466.554050796
11	-466.554050664
12	-466.554050784
13	-466.554050801
14	-466.554050801
15	-466.554050801
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.23535	0.07456325002
b	0.61315	0.02045248250
c	0.61051	0.02036442158

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	44.6780	0.1727
2	A	62.2009	2.2937
3	A	118.9771	6.8362
4	A	128.8892	2.2039
5	A	209.8589	8.3091
6	A	223.1779	0.2130
7	A	232.0828	0.7111
8	A	257.2778	0.9914
9	A	261.5960	0.3274
10	A	279.2363	1.6584
11	A	290.6540	179.6767
12	A	304.4490	65.1212
13	A	330.6067	11.1785
14	A	343.8833	11.5514
15	A	358.6162	3.5623
16	A	397.5409	1.2051
17	A	416.8335	1.5236
18	A	439.2369	16.3462
19	A	459.4259	32.6978
20	A	488.4684	107.9109
21	A	512.1822	23.6914
22	A	536.1976	7.2485
23	A	758.9750	4.5827
24	A	776.1139	10.4418
25	A	784.0874	306.6299
26	A	822.8675	44.2255
27	A	916.8211	1.0125
28	A	927.6657	18.6365
29	A	931.8811	9.5914
30	A	942.0146	9.8147
31	A	959.7403	3.6680
32	A	974.1022	22.8038
33	A	1009.1415	4.6739
34	A	1035.0063	2.0377
35	A	1057.6121	13.3896
36	A	1082.2965	21.1019
37	A	1118.7248	96.7167
38	A	1167.9016	41.4287
39	A	1185.3689	34.7186
40	A	1202.5549	31.2865
41	A	1247.3526	16.7404
42	A	1264.0882	40.4433
43	A	1331.0475	32.9671
44	A	1355.0826	23.7210
45	A	1361.5332	28.1038
46	A	1393.4150	73.7023
47	A	1424.8114	9.9588
48	A	1434.2959	4.1965
49	A	1437.1062	30.3436
50	A	1442.9726	13.3595
51	A	1452.4059	13.7377
52	A	1491.5784	0.0798
53	A	1500.5035	1.6427
54	A	1502.2896	2.4478
55	A	1504.9756	0.2175
56	A	1511.2312	1.9346
57	A	1515.7222	5.5850
58	A	1521.1040	15.2227
59	A	1522.8422	4.5552
60	A	1527.0288	9.7268
61	A	1532.0655	15.5357
62	A	1703.3310	174.6560
63	A	3043.4154	24.3808
64	A	3049.3970	27.3736
65	A	3063.8215	4.4406
66	A	3069.7875	13.9495
67	A	3072.1727	27.8029
68	A	3079.1258	5.6125
69	A	3099.6702	3.2427
70	A	3107.8271	5.2331
71	A	3113.2332	83.5411
72	A	3117.8801	18.2985
73	A	3125.3054	70.5579
74	A	3131.7883	46.3790
75	A	3142.4869	1.8899
76	A	3147.7692	14.3265
77	A	3152.6519	22.0612
78	A	3169.1694	10.0197
79	A	3605.6561	216.7519
80	A	3689.3657	276.1782
81	A	3728.3390	23.8938
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY.