WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C14H12O2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-691.145494967 Hartree
ZPE	0.224394 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-690.907728 Hartree
Enthalpy	-690.906784 Hartree
Free Energy	-690.963606 Hartree
Cv	51.903 cal/mol-K
Entropy	119.592 cal/mol-K
Dipole Moment	3.9394 Debye
Server	batch (74532)
CPU time	7647.1 sec

Step	Energy
0	-691.143605300
1	-691.145125938
2	-691.145083570
3	-691.144809517
4	-691.145310819
5	-691.145441337
6	-691.145470121
7	-691.145484003
8	-691.145490416
9	-691.145492724
10	-691.145493482
11	-691.145493897
12	-691.145494144
13	-691.145494515
14	-691.145495131
15	-691.145495279
16	-691.145494879
17	-691.145495055
18	-691.145494967
19	-691.145494967
20	-691.145494967
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.88291	0.02945070753
b	0.34698	0.01157400698
c	0.29933	0.00998457406

Atom	Symbol	Charge
1	C	-0.001691
2	C	0.397197
3	C	0.081200
4	C	-0.171791
5	C	-0.136909
6	C	-0.117612
7	C	-0.132669
8	C	-0.151942
9	H	0.166313
10	H	0.139036
11	H	0.137975
12	H	0.135649
13	H	0.132618
14	O	-0.452350
15	C	0.107717
16	C	-0.188235
17	C	-0.129628
18	C	-0.126381
19	C	-0.128720
20	C	-0.167172
21	H	0.169767
22	H	0.136646
23	H	0.133577
24	H	0.132564
25	H	0.125476
26	O	-0.608678
27	H	0.393441
28	H	0.124601

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	14.4702	0.0477
2	A	24.8449	0.9116
3	A	54.0405	0.4414
4	A	98.1090	1.3751
5	A	151.6059	0.4453
6	A	165.7707	1.6005
7	A	192.2166	0.2688
8	A	243.8781	5.8078
9	A	269.7099	82.0587
10	A	314.5927	48.9720
11	A	345.6442	2.6435
12	A	389.6612	3.5165
13	A	412.4591	0.2048
14	A	417.2691	0.1667
15	A	439.3316	0.7801
16	A	473.9087	1.7805
17	A	523.4097	7.4043
18	A	607.6454	40.0730
19	A	631.3942	0.5615
20	A	633.1434	0.2695
21	A	683.2302	21.5460
22	A	698.7106	6.2924
23	A	710.0238	39.4275
24	A	716.0890	34.2893
25	A	770.6049	41.0351
26	A	786.2818	7.1447
27	A	830.0232	25.7389
28	A	858.7932	0.5825
29	A	864.7883	1.0040
30	A	873.8589	8.3336
31	A	932.1946	0.5199
32	A	944.5257	2.4376
33	A	973.2614	0.5028
34	A	983.6249	0.8398
35	A	988.6274	79.7344
36	A	999.8170	5.4234
37	A	1011.3034	0.3830
38	A	1018.1067	0.5076
39	A	1019.2991	0.6526
40	A	1056.9139	4.7915
41	A	1059.3738	0.7191
42	A	1098.9101	47.7120
43	A	1115.6002	3.2397
44	A	1125.8197	45.7622
45	A	1193.4753	0.2567
46	A	1194.1147	3.3609
47	A	1206.5672	11.2201
48	A	1212.2933	18.5959
49	A	1217.2027	11.0361
50	A	1219.8635	72.4009
51	A	1270.2189	115.9585
52	A	1319.0348	45.9815
53	A	1350.0051	3.0895
54	A	1367.0346	2.9368
55	A	1368.8688	4.1127
56	A	1382.8209	19.9270
57	A	1426.6580	19.5929
58	A	1494.6959	17.4796
59	A	1502.1899	9.5455
60	A	1540.6007	1.6650
61	A	1542.2727	7.4954
62	A	1638.1054	8.3568
63	A	1643.9322	0.8821
64	A	1658.6077	19.1713
65	A	1660.6216	1.9361
66	A	1781.1660	132.5678
67	A	3015.2622	46.4456
68	A	3174.0846	10.7819
69	A	3186.0164	0.1775
70	A	3186.4546	1.4969
71	A	3196.7515	34.5187
72	A	3196.9045	4.7294
73	A	3208.1153	31.3053
74	A	3208.3316	21.0871
75	A	3217.7985	5.7287
76	A	3223.3432	13.9645
77	A	3228.6318	5.0808
78	A	3742.8622	19.5063
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN