WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chloroform) Geom=Connectivity
Stoichiometry	C14H14O2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-692.577507604 Hartree
ZPE	0.246317 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-692.317320 Hartree
Enthalpy	-692.316375 Hartree
Free Energy	-692.373278 Hartree
Cv	54.626 cal/mol-K
Entropy	119.762 cal/mol-K
Dipole Moment	3.2812 Debye
Server	batch (646092)
CPU time	100588.9 sec

Step	Energy
0	-692.528897408
1	-692.563343836
2	-692.534494705
3	-692.573268762
4	-692.575654763
5	-692.576912558
6	-692.577014173
7	-692.577484904
8	-692.577500967
9	-692.577506969
10	-692.577507540
11	-692.577507615
12	-692.577507604
13	-692.577507604
14	-692.577507604
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.73535	0.02452863574
b	0.42742	0.01425719656
c	0.31750	0.01059066002

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	30.3926	0.0895
2	A	37.5516	0.3644
3	A	42.5419	0.1178
4	A	84.9448	2.6140
5	A	111.3729	1.8635
6	A	194.3852	0.2842
7	A	219.5307	3.4438
8	A	234.8037	2.4879
9	A	262.9480	144.1521
10	A	292.6586	6.9621
11	A	323.7520	34.6710
12	A	351.3594	3.0964
13	A	399.7744	5.8577
14	A	415.3627	1.2925
15	A	415.5948	0.3250
16	A	447.1588	118.4891
17	A	517.7218	32.7930
18	A	527.7875	6.2065
19	A	570.8790	27.0548
20	A	629.2071	21.0273
21	A	634.7306	0.1279
22	A	637.1289	5.2109
23	A	661.0981	20.0105
24	A	712.1850	89.9483
25	A	713.3028	48.1996
26	A	768.5965	25.1628
27	A	781.0886	65.0667
28	A	840.2883	32.2544
29	A	855.6108	5.2896
30	A	858.1985	0.7729
31	A	861.3377	12.4553
32	A	927.0303	5.4769
33	A	934.0998	9.4846
34	A	986.2968	0.1385
35	A	987.5614	0.2268
36	A	999.7461	5.6904
37	A	1005.5552	1.1492
38	A	1007.8073	7.0464
39	A	1018.2571	69.1409
40	A	1019.2878	6.0511
41	A	1022.6449	117.4577
42	A	1044.2747	40.5591
43	A	1049.2597	2.2640
44	A	1054.8662	62.8372
45	A	1099.9275	11.0969
46	A	1105.9089	1.9867
47	A	1179.0419	1.4226
48	A	1179.9561	0.0826
49	A	1198.8166	6.9958
50	A	1199.7708	2.3951
51	A	1206.0349	80.4907
52	A	1212.2586	22.1814
53	A	1214.4011	3.2027
54	A	1258.9875	33.1999
55	A	1296.5118	24.9564
56	A	1332.6504	13.7133
57	A	1337.7863	24.2115
58	A	1351.0090	3.1105
59	A	1361.9263	22.6203
60	A	1383.2301	1.6367
61	A	1393.4896	0.8026
62	A	1422.5824	70.6770
63	A	1487.0685	4.5518
64	A	1488.1312	13.2031
65	A	1529.4146	8.4755
66	A	1531.7143	8.2060
67	A	1620.8404	0.4352
68	A	1622.0989	0.6991
69	A	1639.9579	1.6294
70	A	1642.4812	1.3273
71	A	2995.9070	22.0167
72	A	3024.6114	57.9986
73	A	3159.2003	4.4979
74	A	3159.3866	3.1829
75	A	3164.6777	1.1165
76	A	3165.2441	2.1451
77	A	3173.3201	17.5241
78	A	3173.8352	27.5303
79	A	3181.1892	28.5113
80	A	3182.9701	28.1232
81	A	3188.3596	14.4991
82	A	3188.9241	10.1430
83	A	3756.8887	107.7376
84	A	3820.1013	71.9840
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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