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	-691.36797676 Hartree
ZPE	0.223135 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-691.131366 Hartree
Enthalpy	-691.130422 Hartree
Free Energy	-691.187357 Hartree
Cv	52.107 cal/mol-K
Entropy	119.829 cal/mol-K
Dipole Moment	2.5105 Debye
Server	batch (644237)
CPU time	170904.9 sec

Step	Energy
0	-691.366721462
1	-691.367009979
2	-691.365901581
3	-691.367700761
4	-691.367812872
5	-691.367884559
6	-691.367904948
7	-691.367912688
8	-691.367932699
9	-691.367931042
10	-691.367928842
11	-691.367943564
12	-691.367922233
13	-691.367913687
14	-691.367953763
15	-691.367948003
16	-691.367946046
17	-691.367931543
18	-691.367947609
19	-691.367954342
20	-691.367712024
21	-691.367960141
22	-691.367967096
23	-691.367972387
24	-691.367957619
25	-691.367960813
26	-691.367974418
27	-691.367975339
28	-691.367973944
29	-691.367897672
30	-691.367958448
31	-691.367972607
32	-691.367977036
33	-691.367976986
34	-691.367976850
35	-691.367976770
36	-691.367969745
37	-691.367976760
38	-691.367976760
39	-691.367976760
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.55629	0.05191224657
b	0.25330	0.00844917853
c	0.24726	0.00824770582

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	19.6199	2.6659
2	A	30.0042	0.6588
3	A	46.5203	0.6090
4	A	70.8279	2.5112
5	A	135.3014	2.6012
6	A	153.7225	0.0827
7	A	207.1353	5.8224
8	A	232.3257	18.5276
9	A	266.7349	9.8501
10	A	320.4954	8.3431
11	A	339.8528	236.5484
12	A	404.2907	1.2302
13	A	411.3681	0.0529
14	A	413.6620	0.3009
15	A	437.3630	2.0770
16	A	476.2301	6.1205
17	A	512.3321	17.6366
18	A	619.5691	100.3827
19	A	632.0365	4.0637
20	A	634.9059	0.4056
21	A	677.6493	15.3245
22	A	697.9485	57.5668
23	A	711.4324	80.0120
24	A	715.3151	42.5357
25	A	752.9859	51.0119
26	A	799.4143	17.8173
27	A	827.4613	64.1433
28	A	855.3907	0.1116
29	A	856.9073	0.0544
30	A	864.7318	16.1915
31	A	936.8881	7.9974
32	A	957.4137	3.2689
33	A	985.7367	0.0839
34	A	997.5374	0.5860
35	A	1004.6223	27.1666
36	A	1007.7459	4.3198
37	A	1017.5690	10.9514
38	A	1018.6553	1.7708
39	A	1021.7561	10.4955
40	A	1024.8115	144.9259
41	A	1047.6483	3.6402
42	A	1052.0464	8.5608
43	A	1104.9313	8.2132
44	A	1106.3407	7.2007
45	A	1180.0675	0.6542
46	A	1182.1508	13.0289
47	A	1197.7981	109.7934
48	A	1205.7797	0.3054
49	A	1218.2619	130.4828
50	A	1223.5803	35.1721
51	A	1245.2803	92.8812
52	A	1317.0626	24.9887
53	A	1329.3697	16.9256
54	A	1347.4498	13.1798
55	A	1359.1789	13.6740
56	A	1373.1446	19.3438
57	A	1424.2486	37.4418
58	A	1481.1413	27.4148
59	A	1487.6758	13.2654
60	A	1524.9704	2.1780
61	A	1533.7470	6.0465
62	A	1612.7609	29.8424
63	A	1622.6750	2.5398
64	A	1630.4019	72.2955
65	A	1641.2163	1.5806
66	A	1710.7493	343.1758
67	A	3086.1090	20.3659
68	A	3156.8193	9.8252
69	A	3162.1856	4.8415
70	A	3169.7070	0.2063
71	A	3170.3983	11.6033
72	A	3178.7630	45.8853
73	A	3179.3407	12.7076
74	A	3188.5586	28.8300
75	A	3188.7022	11.7822
76	A	3198.6988	14.5628
77	A	3206.9106	5.7007
78	A	3802.7281	62.5648
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW