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	-691.370171136 Hartree
ZPE	0.222888 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-691.133822 Hartree
Enthalpy	-691.132877 Hartree
Free Energy	-691.189591 Hartree
Cv	52.193 cal/mol-K
Entropy	119.364 cal/mol-K
Dipole Moment	6.2209 Debye
Server	batch (645498)
CPU time	115522.3 sec

Step	Energy
0	-691.359690086
1	-691.359074841
2	-691.360092942
3	-691.362405195
4	-691.366054991
5	-691.367379890
6	-691.368810351
7	-691.369409560
8	-691.369565251
9	-691.369860765
10	-691.369991437
11	-691.370049319
12	-691.370123590
13	-691.370159616
14	-691.370164403
15	-691.370169439
16	-691.370169100
17	-691.370171119
18	-691.370171105
19	-691.370171136
20	-691.370171136
21	-691.370171136
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.81522	0.02719281217
b	0.37331	0.01245228124
c	0.31689	0.01057031261

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	19.7035	0.3060
2	A	29.7032	1.2518
3	A	46.6696	0.2345
4	A	92.7521	4.8361
5	A	138.6778	1.8283
6	A	171.6749	3.4586
7	A	188.1114	0.8635
8	A	245.1752	3.5148
9	A	256.8422	169.0783
10	A	305.5812	33.8293
11	A	342.7031	2.3088
12	A	384.5901	6.2842
13	A	410.6843	0.3144
14	A	414.5673	0.0808
15	A	429.6700	1.4530
16	A	480.7472	2.1498
17	A	522.4291	18.3495
18	A	605.8925	80.7573
19	A	631.8951	0.5413
20	A	633.0124	1.1536
21	A	676.0613	42.5967
22	A	699.2315	26.6562
23	A	705.2065	73.9992
24	A	712.4094	89.5374
25	A	773.9142	58.0136
26	A	782.1675	25.1946
27	A	832.7857	42.2091
28	A	856.2960	1.3680
29	A	859.2665	1.1149
30	A	869.2027	13.9286
31	A	940.6974	1.8039
32	A	954.9473	6.8060
33	A	975.0575	131.8558
34	A	990.0356	0.0567
35	A	995.8518	2.2947
36	A	1010.6238	0.5119
37	A	1017.2973	1.5738
38	A	1017.8445	6.4939
39	A	1019.7151	4.9816
40	A	1045.6867	12.3045
41	A	1047.5593	3.6810
42	A	1078.5708	109.4242
43	A	1104.0205	7.6253
44	A	1107.9156	34.7120
45	A	1179.3180	0.0786
46	A	1181.5970	3.9803
47	A	1196.1531	17.8148
48	A	1198.7986	5.8423
49	A	1202.3884	8.8368
50	A	1212.1783	114.2303
51	A	1256.6081	167.4715
52	A	1282.6888	48.0363
53	A	1326.9972	9.5543
54	A	1339.3854	6.6998
55	A	1355.7977	4.8721
56	A	1372.1604	5.9592
57	A	1411.4112	35.6643
58	A	1479.7538	22.9904
59	A	1486.8910	11.5152
60	A	1525.3340	1.5644
61	A	1527.2611	11.2737
62	A	1613.0058	18.6668
63	A	1619.8858	1.7480
64	A	1631.5263	60.2430
65	A	1634.9257	2.6872
66	A	1719.0812	428.7953
67	A	3036.8972	40.8086
68	A	3161.3751	6.2629
69	A	3167.1117	0.5602
70	A	3170.1223	0.2986
71	A	3174.9834	14.2164
72	A	3179.5444	10.4997
73	A	3182.3009	29.5392
74	A	3188.4979	20.5148
75	A	3190.3393	17.1936
76	A	3198.0542	15.5838
77	A	3202.4756	8.5992
78	A	3808.4009	79.3834
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK