WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C14H12O2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-691.146201209 Hartree
ZPE	0.224428 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-690.908286 Hartree
Enthalpy	-690.907342 Hartree
Free Energy	-690.963766 Hartree
Cv	52.048 cal/mol-K
Entropy	118.754 cal/mol-K
Dipole Moment	1.1286 Debye
Server	batch (74448)
CPU time	6273 sec

Geometry Sequence Energies

Step	Energy
0	-691.140943652
1	-691.144232143
2	-691.143976042
3	-691.144623286
4	-691.145281814
5	-691.145722596
6	-691.145906231
7	-691.146014739
8	-691.146104003
9	-691.146159383
10	-691.146182557
11	-691.146194973
12	-691.146199199
13	-691.146201209
14	-691.146201209
15	-691.146201209
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.080402
2	C	0.393895
3	C	0.069036
4	C	-0.170685
5	C	-0.139034
6	C	-0.117045
7	C	-0.134740
8	C	-0.154919
9	H	0.161539
10	H	0.137481
11	H	0.137088
12	H	0.136988
13	H	0.167634
14	O	-0.457303
15	C	0.196148
16	C	-0.185066
17	C	-0.128712
18	C	-0.125500
19	C	-0.135057
20	C	-0.171520
21	H	0.136797
22	H	0.132765
23	H	0.131591
24	H	0.131555
25	H	0.128497
26	O	-0.612100
27	H	0.398932
28	H	0.152138

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	21.1000	1.5722
2	A	40.7984	0.2082
3	A	62.3539	0.8803
4	A	78.1722	0.8479
5	A	134.7595	1.8836
6	A	159.9293	0.1158
7	A	191.6010	7.6387
8	A	226.5692	1.7651
9	A	254.3725	65.8821
10	A	280.4642	99.2372
11	A	330.2253	3.9420
12	A	380.4642	2.5879
13	A	414.5000	0.3551
14	A	417.4305	0.2073
15	A	432.7820	3.2987
16	A	481.2918	1.2384
17	A	534.2327	10.1828
18	A	616.5262	63.5761
19	A	631.4404	1.2837
20	A	635.3807	4.4686
21	A	678.7475	5.3928
22	A	701.3330	14.0321
23	A	712.0793	37.6031
24	A	719.4630	21.5299
25	A	766.2929	36.2437
26	A	795.1953	7.7716
27	A	834.4514	40.8898
28	A	854.9175	0.1287
29	A	866.3420	15.8991
30	A	867.3924	12.0127
31	A	927.1349	5.6358
32	A	953.4200	1.7852
33	A	963.2206	0.1130
34	A	985.0216	0.3116
35	A	994.5797	0.5157
36	A	1006.4458	1.7731
37	A	1016.5327	15.2239
38	A	1019.0208	2.4552
39	A	1022.1176	14.4344
40	A	1032.5508	70.5328
41	A	1060.5613	2.4919
42	A	1062.7199	1.4719
43	A	1114.7227	5.0678
44	A	1117.0872	1.5494
45	A	1193.9911	3.7665
46	A	1194.4679	0.1668
47	A	1215.3646	60.2023
48	A	1218.6607	0.2555
49	A	1228.8972	28.3166
50	A	1236.3552	120.4431
51	A	1250.7056	33.4203
52	A	1340.4125	18.1810
53	A	1353.5249	5.8580
54	A	1367.6674	1.3037
55	A	1371.1705	4.5102
56	A	1390.5633	21.0333
57	A	1439.1103	41.6550
58	A	1494.9455	17.4470
59	A	1505.2618	7.7072
60	A	1539.9344	0.3572
61	A	1547.7005	4.8616
62	A	1636.9144	10.9750
63	A	1645.3384	0.8474
64	A	1657.3297	23.2399
65	A	1665.7662	0.1994
66	A	1770.2880	129.8584
67	A	3090.9972	18.8252
68	A	3177.4141	6.5661
69	A	3185.4131	0.1209
70	A	3185.9825	0.6938
71	A	3195.9754	24.5978
72	A	3196.8589	16.9585
73	A	3206.0927	38.6575
74	A	3208.0007	26.9762
75	A	3213.7125	9.3078
76	A	3225.0031	8.1063
77	A	3231.1339	3.1896
78	A	3735.9042	18.6034
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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