WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity
Stoichiometry	C14H12O2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-691.367679307 Hartree
ZPE	0.222690 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-691.131378 Hartree
Enthalpy	-691.130433 Hartree
Free Energy	-691.187590 Hartree
Cv	52.318 cal/mol-K
Entropy	120.296 cal/mol-K
Dipole Moment	5.2530 Debye
Server	batch (644226)
CPU time	86492 sec

Step	Energy
0	-691.366725533
1	-691.366562774
2	-691.365884793
3	-691.365312726
4	-691.366958591
5	-691.367483673
6	-691.367566318
7	-691.367635997
8	-691.367655453
9	-691.367671784
10	-691.367676262
11	-691.367678522
12	-691.367679066
13	-691.367679382
14	-691.367679307
15	-691.367679307
16	-691.367679307
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.65970	0.05536163288
b	0.25162	0.00839313976
c	0.24565	0.00819400200

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	21.0192	2.6299
2	A	30.5357	0.5509
3	A	47.6355	5.2775
4	A	67.6552	0.2722
5	A	130.2792	2.1450
6	A	157.2878	18.7906
7	A	207.2697	3.4395
8	A	229.3077	74.7571
9	A	242.3197	87.0954
10	A	259.2040	27.3428
11	A	320.1481	6.4672
12	A	405.2123	6.2153
13	A	413.0198	0.8048
14	A	415.2928	0.6119
15	A	458.3709	1.8182
16	A	469.8059	4.0321
17	A	509.5910	9.5460
18	A	613.4607	63.0060
19	A	632.1767	1.7671
20	A	635.3265	1.3419
21	A	667.2784	13.4215
22	A	701.9761	9.4647
23	A	708.0778	99.2449
24	A	712.5468	76.8980
25	A	755.0359	98.4980
26	A	796.5426	9.0062
27	A	822.8283	40.1600
28	A	858.6956	0.0610
29	A	860.3701	3.6249
30	A	872.5839	7.8431
31	A	941.6892	2.4342
32	A	957.7463	1.6904
33	A	988.7587	0.1083
34	A	997.5255	16.1967
35	A	997.9972	39.8969
36	A	1008.8093	2.3344
37	A	1017.5977	7.2736
38	A	1019.4624	2.4974
39	A	1020.2606	5.6890
40	A	1027.1576	108.2026
41	A	1048.1890	4.6713
42	A	1049.7057	8.7813
43	A	1103.2598	8.9105
44	A	1107.3789	5.9077
45	A	1178.4090	3.2644
46	A	1184.0391	9.9095
47	A	1190.5027	118.6238
48	A	1199.0330	19.3784
49	A	1203.6265	42.2860
50	A	1226.2209	224.5508
51	A	1241.0163	14.5803
52	A	1323.9542	14.9141
53	A	1329.0941	34.1070
54	A	1332.8904	9.9951
55	A	1358.9969	6.8242
56	A	1365.4632	18.9343
57	A	1418.7820	11.1586
58	A	1480.3886	24.5710
59	A	1487.3606	11.0302
60	A	1525.1979	1.4296
61	A	1532.2593	8.0600
62	A	1612.8784	18.1292
63	A	1622.2795	1.4786
64	A	1630.7352	58.7389
65	A	1642.1707	1.9295
66	A	1721.5800	341.0743
67	A	3028.7282	36.4177
68	A	3157.4550	8.4915
69	A	3165.2041	1.3263
70	A	3171.1692	0.4305
71	A	3174.7249	29.6076
72	A	3179.3890	5.0529
73	A	3185.4965	31.2176
74	A	3186.4787	20.1112
75	A	3194.2853	9.4535
76	A	3194.6380	17.5151
77	A	3198.7074	10.5104
78	A	3800.0632	69.3883
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON