WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C7H15O(1+)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-350.934717045 Hartree
ZPE	0.213362 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-350.712298 Hartree
Enthalpy	-350.711354 Hartree
Free Energy	-350.754587 Hartree
Cv	35.590 cal/mol-K
Entropy	90.992 cal/mol-K
Dipole Moment	6.5435 Debye
Server	batch (575489)
CPU time	14719.6 sec

Step	Energy
0	-350.914286389
1	-350.931085565
2	-350.933317780
3	-350.934413071
4	-350.934619638
5	-350.934702100
6	-350.934716359
7	-350.934717045
8	-350.934717045
9	-350.934717045
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.94373	0.09819226340
b	1.66938	0.05568452292
c	1.47428	0.04917668743

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	48.4839	73.5210
2	A	134.5643	4.2721
3	A	200.6428	0.0619
4	A	252.6074	0.3534
5	A	287.0617	3.0599
6	A	294.9428	6.1788
7	A	344.6654	0.9434
8	A	407.6651	48.5455
9	A	412.6369	0.0011
10	A	463.2872	14.9716
11	A	468.2657	89.8664
12	A	477.7762	1.3261
13	A	574.2231	1.5824
14	A	749.2573	16.0083
15	A	774.2182	2.2968
16	A	775.5416	305.6897
17	A	844.6591	24.0940
18	A	864.9340	7.1123
19	A	877.2024	2.9129
20	A	914.1434	0.0058
21	A	955.2967	10.5130
22	A	964.2363	19.6842
23	A	1011.2124	0.5073
24	A	1025.9202	1.1145
25	A	1042.3247	4.2871
26	A	1082.3607	0.0000
27	A	1121.1553	2.3681
28	A	1154.6624	24.8520
29	A	1177.1485	38.8185
30	A	1180.2016	6.5397
31	A	1278.7189	9.3172
32	A	1282.1763	13.5162
33	A	1310.9034	3.7739
34	A	1320.8594	8.5509
35	A	1368.5722	9.1839
36	A	1375.2739	0.7454
37	A	1384.2894	0.0937
38	A	1385.2362	9.2683
39	A	1409.9400	11.8249
40	A	1432.0658	11.1689
41	A	1469.5082	6.9202
42	A	1480.8231	1.7390
43	A	1485.3069	3.7613
44	A	1491.6829	20.9524
45	A	1491.7472	31.2650
46	A	1498.9463	8.1910
47	A	1504.3622	4.0396
48	A	1664.6860	188.4414
49	A	3011.5306	32.1096
50	A	3026.4295	13.3501
51	A	3030.6844	13.1324
52	A	3031.2582	37.0919
53	A	3031.8066	27.5103
54	A	3045.0062	17.7979
55	A	3061.7045	60.8521
56	A	3063.8366	18.6600
57	A	3066.7281	53.1358
58	A	3073.9574	21.7734
59	A	3076.8978	79.1201
60	A	3111.6689	11.7831
61	A	3118.3876	16.7758
62	A	3656.2461	212.7048
63	A	3732.7143	274.9363
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET