WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=DiEthylEther) Geom=Connectivity
Stoichiometry	C9H16O2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-503.048673969 Hartree
ZPE	0.238466 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-502.796691 Hartree
Enthalpy	-502.795747 Hartree
Free Energy	-502.851902 Hartree
Cv	46.667 cal/mol-K
Entropy	118.189 cal/mol-K
Dipole Moment	2.0214 Debye
Server	batch (569925)
CPU time	6379.2 sec

Step	Energy
0	-503.045588094
1	-503.045992685
2	-503.046326866
3	-503.047249283
4	-503.048286104
5	-503.048593520
6	-503.048606015
7	-503.048670456
8	-503.048673375
9	-503.048673939
10	-503.048673969
11	-503.048673969
12	-503.048673969
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.69592	0.15663903059
b	0.25401	0.00847286158
c	0.25171	0.00839614184

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	30.8381	0.5131
2	A	47.2934	0.2049
3	A	57.1606	1.1157
4	A	90.8235	1.6198
5	A	114.1239	0.8932
6	A	132.6337	0.2530
7	A	143.3063	0.0667
8	A	149.5645	0.5419
9	A	179.1049	1.3182
10	A	224.5986	4.5353
11	A	250.1181	0.0639
12	A	259.1890	0.9533
13	A	309.0682	14.1163
14	A	339.3106	7.0950
15	A	431.2825	3.0140
16	A	440.7405	10.2616
17	A	507.7341	1.2125
18	A	721.6012	16.5118
19	A	728.3430	9.6225
20	A	740.0014	4.5125
21	A	769.7089	2.8040
22	A	845.8481	7.2511
23	A	879.1683	12.4558
24	A	904.3554	1.5605
25	A	936.1011	8.7235
26	A	973.5163	8.9092
27	A	1009.6500	6.3073
28	A	1023.7032	13.5018
29	A	1040.2582	1.8685
30	A	1043.9513	14.5621
31	A	1069.2565	27.2937
32	A	1074.4386	42.1262
33	A	1136.5449	6.9591
34	A	1161.4779	77.7820
35	A	1182.6152	1.2272
36	A	1211.5209	142.7668
37	A	1223.6537	188.5861
38	A	1245.3358	129.9913
39	A	1269.9038	21.9632
40	A	1302.0135	48.9986
41	A	1323.7879	35.2266
42	A	1340.3900	45.0637
43	A	1345.8294	0.7720
44	A	1348.3167	13.4247
45	A	1369.0137	127.8133
46	A	1399.9044	20.4657
47	A	1420.9790	0.8784
48	A	1436.4133	0.7595
49	A	1490.9664	17.1822
50	A	1500.8422	6.2465
51	A	1507.4165	0.4173
52	A	1507.8051	7.8428
53	A	1515.6755	2.0235
54	A	1518.1842	10.3216
55	A	1523.2861	6.4550
56	A	1528.4994	0.0506
57	A	1538.5111	4.7602
58	A	1718.4790	198.5090
59	A	1781.7988	247.9793
60	A	3014.0768	3.7249
61	A	3016.9079	26.1415
62	A	3024.7324	12.6939
63	A	3032.3367	101.0342
64	A	3038.6654	4.7797
65	A	3039.8344	50.4517
66	A	3056.3254	10.0137
67	A	3067.6735	30.1661
68	A	3075.2718	40.2551
69	A	3083.6276	97.8404
70	A	3103.4586	93.8976
71	A	3108.9931	57.3749
72	A	3149.3431	28.9500
73	A	3163.3957	9.2131
74	A	3183.6076	23.2854
75	A	3200.2040	9.7585
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION