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	-691.370168129 Hartree
ZPE	0.222901 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-691.133816 Hartree
Enthalpy	-691.132872 Hartree
Free Energy	-691.189486 Hartree
Cv	52.183 cal/mol-K
Entropy	119.154 cal/mol-K
Dipole Moment	6.2432 Debye
Server	batch (645497)
CPU time	100962.7 sec

Step	Energy
0	-691.368457983
1	-691.366865834
2	-691.368673285
3	-691.369619156
4	-691.369804805
5	-691.369991853
6	-691.370089424
7	-691.370066800
8	-691.370144152
9	-691.370160600
10	-691.370166324
11	-691.370167766
12	-691.370166212
13	-691.370167879
14	-691.370168035
15	-691.370168086
16	-691.370168130
17	-691.370168129
18	-691.370168129
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.81891	0.02731589732
b	0.37300	0.01244194075
c	0.31524	0.01051527454

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	21.2031	0.1822
2	A	29.5215	1.4376
3	A	48.0976	0.1859
4	A	92.4522	4.3104
5	A	141.5585	1.4015
6	A	168.1514	3.4678
7	A	186.2759	1.6103
8	A	248.3209	3.4928
9	A	257.8831	167.2716
10	A	305.8276	35.7104
11	A	346.7584	2.2865
12	A	382.1250	6.4797
13	A	410.4697	0.1929
14	A	414.5298	0.0995
15	A	433.4841	0.6915
16	A	477.4711	2.1202
17	A	522.8829	19.3551
18	A	605.5062	79.2696
19	A	631.7249	0.4068
20	A	633.1616	1.2015
21	A	675.1334	42.2306
22	A	699.0371	34.0240
23	A	705.3206	64.8701
24	A	712.3638	90.1657
25	A	774.7651	54.7848
26	A	780.7992	28.1118
27	A	833.5245	42.9737
28	A	856.7390	1.0034
29	A	859.2999	1.4402
30	A	869.1962	14.7218
31	A	940.5005	1.5689
32	A	956.6800	5.4180
33	A	974.6534	137.0424
34	A	990.1324	0.0848
35	A	996.7666	1.9482
36	A	1010.7836	0.5125
37	A	1017.6921	1.5555
38	A	1017.9337	5.5212
39	A	1019.7787	5.8113
40	A	1045.5876	7.4728
41	A	1047.2269	8.1843
42	A	1078.2599	113.4846
43	A	1103.6634	6.3611
44	A	1106.7663	32.2862
45	A	1179.6405	0.0605
46	A	1181.5611	4.7295
47	A	1195.5108	30.0652
48	A	1199.8476	3.7358
49	A	1202.2640	6.5228
50	A	1212.7566	118.5866
51	A	1256.6618	159.3736
52	A	1283.9653	48.5799
53	A	1327.6734	9.7322
54	A	1340.3988	7.4505
55	A	1354.1273	4.8634
56	A	1372.7653	4.9559
57	A	1411.9052	36.6068
58	A	1480.0915	23.9705
59	A	1487.0738	11.8338
60	A	1524.8441	1.5969
61	A	1527.5767	10.9061
62	A	1613.1323	20.6944
63	A	1619.8591	1.4759
64	A	1631.3782	62.4431
65	A	1635.1595	2.5916
66	A	1718.7314	426.9756
67	A	3032.0346	41.5359
68	A	3159.7432	8.0067
69	A	3166.5524	0.2303
70	A	3170.2208	0.3086
71	A	3174.4946	12.4227
72	A	3179.6911	11.3975
73	A	3181.8747	30.1241
74	A	3188.7851	20.5286
75	A	3190.2628	17.7292
76	A	3198.4139	14.3278
77	A	3204.8232	9.0463
78	A	3808.4924	78.7929
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI