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	-691.370168093 Hartree
ZPE	0.222903 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-691.133815 Hartree
Enthalpy	-691.132871 Hartree
Free Energy	-691.189480 Hartree
Cv	52.183 cal/mol-K
Entropy	119.143 cal/mol-K
Dipole Moment	6.2433 Debye
Server	batch (644228)
CPU time	81384 sec

Step	Energy
0	-691.368977343
1	-691.369464691
2	-691.367913800
3	-691.369938653
4	-691.370092992
5	-691.370140438
6	-691.370158163
7	-691.370161909
8	-691.370166140
9	-691.370167396
10	-691.370168051
11	-691.370168093
12	-691.370168093
13	-691.370168093
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.81895	0.02731723158
b	0.37299	0.01244160719
c	0.31522	0.01051460741

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	21.2768	0.1871
2	A	29.4993	1.4360
3	A	48.2468	0.1842
4	A	92.4233	4.3146
5	A	141.5869	1.3964
6	A	168.1495	3.4721
7	A	186.2874	1.6135
8	A	248.3454	3.4957
9	A	257.7787	167.4332
10	A	305.7914	35.5465
11	A	346.7943	2.2806
12	A	382.1068	6.4988
13	A	410.4898	0.1929
14	A	414.5412	0.0997
15	A	433.5173	0.6849
16	A	477.4611	2.1180
17	A	522.8917	19.3674
18	A	605.5050	79.2947
19	A	631.7240	0.4052
20	A	633.1658	1.2000
21	A	675.1291	42.2208
22	A	699.0555	33.8255
23	A	705.3397	65.0713
24	A	712.3686	90.1398
25	A	774.7746	54.7345
26	A	780.7891	28.1854
27	A	833.5370	43.0064
28	A	856.7583	0.9695
29	A	859.3290	1.4414
30	A	869.2018	14.7359
31	A	940.5048	1.5641
32	A	956.7180	5.4214
33	A	974.6668	137.0604
34	A	990.1364	0.0851
35	A	996.7955	1.9408
36	A	1010.7822	0.5123
37	A	1017.6964	1.5716
38	A	1017.9363	5.4793
39	A	1019.7817	5.8358
40	A	1045.5899	7.4941
41	A	1047.2302	8.1428
42	A	1078.2869	113.5199
43	A	1103.6537	6.3704
44	A	1106.7640	32.2851
45	A	1179.6413	0.0606
46	A	1181.5588	4.7448
47	A	1195.5237	30.0636
48	A	1199.8571	3.7146
49	A	1202.2773	6.5448
50	A	1212.7944	118.7287
51	A	1256.6662	159.2347
52	A	1283.9498	48.6133
53	A	1327.6836	9.7266
54	A	1340.4122	7.4745
55	A	1354.1385	4.8567
56	A	1372.7694	4.9682
57	A	1411.9986	36.5034
58	A	1480.0927	23.9797
59	A	1487.0734	11.8314
60	A	1524.8571	1.5956
61	A	1527.5777	10.9008
62	A	1613.1408	20.7135
63	A	1619.8614	1.4745
64	A	1631.3762	62.4220
65	A	1635.1596	2.5899
66	A	1718.7727	426.9990
67	A	3032.0309	41.5387
68	A	3159.7225	8.0237
69	A	3166.5457	0.2273
70	A	3170.2223	0.3082
71	A	3174.4840	12.3976
72	A	3179.6956	11.4194
73	A	3181.8646	30.1274
74	A	3188.7901	20.5317
75	A	3190.2608	17.7419
76	A	3198.4255	14.3104
77	A	3204.8704	9.0582
78	A	3808.5389	78.8192
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN