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	-691.368187363 Hartree
ZPE	0.222968 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-691.131785 Hartree
Enthalpy	-691.130841 Hartree
Free Energy	-691.187457 Hartree
Cv	52.216 cal/mol-K
Entropy	119.159 cal/mol-K
Dipole Moment	3.4442 Debye
Server	batch (645499)
CPU time	146987.8 sec

Step	Energy
0	-691.337946882
1	-691.361325831
2	-691.363388227
3	-691.361765217
4	-691.365457912
5	-691.364931682
6	-691.367183316
7	-691.367431967
8	-691.367572123
9	-691.367624600
10	-691.367686244
11	-691.367766745
12	-691.367749569
13	-691.367905515
14	-691.367771084
15	-691.327377224
16	-691.367800844
17	-691.368010387
18	-691.367656855
19	-691.368082633
20	-691.368136132
21	-691.368166000
22	-691.368176821
23	-691.368182304
24	-691.368183109
25	-691.368186608
26	-691.368187209
27	-691.368187363
28	-691.368187363
29	-691.368187363
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.97773	0.03261356228
b	0.33345	0.01112269475
c	0.30745	0.01025542811

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	18.3506	1.6705
2	A	27.0562	0.0677
3	A	55.0688	2.0463
4	A	97.8132	5.9676
5	A	135.5751	1.3713
6	A	173.9400	2.3080
7	A	210.0963	12.0420
8	A	234.7127	2.6336
9	A	262.7524	197.5645
10	A	264.1094	10.8642
11	A	365.7309	2.2965
12	A	407.0653	0.4671
13	A	411.7489	1.0183
14	A	417.6969	1.0279
15	A	458.3334	4.6051
16	A	467.8701	1.8224
17	A	508.3937	16.2158
18	A	615.5258	113.4309
19	A	631.9893	0.3946
20	A	634.1956	0.0865
21	A	652.9017	57.4547
22	A	696.6127	62.1125
23	A	710.1872	59.3270
24	A	717.5152	43.7983
25	A	726.7558	36.2632
26	A	778.8195	22.4098
27	A	796.4178	4.9487
28	A	856.5710	0.8217
29	A	862.6559	0.3789
30	A	870.4781	0.7389
31	A	943.0885	0.7636
32	A	958.2458	1.2689
33	A	994.1473	0.2642
34	A	996.2830	0.3019
35	A	1009.7627	2.9365
36	A	1014.8389	10.7059
37	A	1016.6213	3.1720
38	A	1017.3500	0.1753
39	A	1028.4801	53.8628
40	A	1045.8497	25.5917
41	A	1050.7211	5.7008
42	A	1072.3139	114.0386
43	A	1105.8700	6.9353
44	A	1110.4350	20.9411
45	A	1178.4615	0.4714
46	A	1181.4480	16.0076
47	A	1186.3647	14.0901
48	A	1194.0913	165.0780
49	A	1202.2185	18.9245
50	A	1207.2122	74.4669
51	A	1294.9321	27.7001
52	A	1300.3136	170.3742
53	A	1326.4285	22.9356
54	A	1331.3149	5.7289
55	A	1355.1026	4.1546
56	A	1360.2320	6.7693
57	A	1409.7926	1.5238
58	A	1480.3000	25.8150
59	A	1483.2902	13.8496
60	A	1524.7525	1.6348
61	A	1526.0031	19.4477
62	A	1612.0672	30.4472
63	A	1618.7288	0.8385
64	A	1630.3911	87.7872
65	A	1635.2300	10.4380
66	A	1698.7217	401.3792
67	A	3041.0040	25.0751
68	A	3163.0177	1.0781
69	A	3168.7329	0.2923
70	A	3169.2038	4.3897
71	A	3177.3362	20.7689
72	A	3178.7069	15.9710
73	A	3185.9511	27.2302
74	A	3188.2326	21.2778
75	A	3191.8764	12.0181
76	A	3198.4743	12.6032
77	A	3232.3503	3.1163
78	A	3808.5397	83.0096
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM