WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C14H12O2
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-686.862663928 Hartree
MP2 Energy	-688.99414166286 Hartree
ZPE	0.224869 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-688.755816 Hartree
Enthalpy	-688.754872 Hartree
Free Energy	-688.810957 Hartree
Cv	52.768 cal/mol-K
Entropy	118.042 cal/mol-K
Dipole Moment	4.4096 Debye
Server	batch (202927)
CPU time	225652.8 sec

Step	Energy
0	-686.818906280
1	-686.857586518
2	-686.859078993
3	-686.859414722
4	-686.862075274
5	-686.862281340
6	-686.861769672
7	-686.862673691
8	-686.862777953
9	-686.862718414
10	-686.862725458
11	-686.862656854
12	-686.862638833
13	-686.862630665
14	-686.862642391
15	-686.862661404
16	-686.862665720
17	-686.862663928
18	-686.862663928
19	-686.862663928
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.82858	0.02763845380
b	0.38454	0.01282687372
c	0.31470	0.01049726208

Atom	Symbol	Charge
1	C	0.099909
2	C	0.501946
3	C	-0.098728
4	C	-0.166108
5	C	-0.214713
6	C	-0.176584
7	C	-0.220033
8	C	-0.182563
9	H	0.230707
10	H	0.211725
11	H	0.215742
12	H	0.213221
13	H	0.256068
14	O	-0.613747
15	C	0.012866
16	C	-0.225261
17	C	-0.199228
18	C	-0.200503
19	C	-0.196528
20	C	-0.207570
21	H	0.228765
22	H	0.207899
23	H	0.205368
24	H	0.205236
25	H	0.203481
26	H	0.189394
27	O	-0.760008
28	H	0.479246

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	23.5955	0.1141
2	A	36.2513	0.1272
3	A	57.5622	0.1377
4	A	93.8235	0.6740
5	A	145.3892	0.1802
6	A	158.6013	0.6272
7	A	189.1628	4.7988
8	A	251.5171	6.3929
9	A	309.8419	4.6273
10	A	359.5275	5.5130
11	A	390.1826	6.2936
12	A	393.1114	14.6604
13	A	396.6178	1.4153
14	A	412.3209	14.7182
15	A	460.1025	54.9558
16	A	480.1629	6.6883
17	A	501.0831	13.0695
18	A	516.7926	5.5689
19	A	549.1033	13.6128
20	A	628.4652	4.0394
21	A	631.3506	6.5312
22	A	633.6135	32.5360
23	A	683.5418	12.5024
24	A	709.0679	45.8204
25	A	740.9161	56.1134
26	A	747.5460	29.0219
27	A	830.7089	0.5019
28	A	837.2528	0.0646
29	A	865.0739	6.5909
30	A	872.3334	2.6813
31	A	878.8913	2.1002
32	A	883.0461	2.3489
33	A	894.2335	0.2846
34	A	896.3068	0.5182
35	A	901.3879	0.5817
36	A	909.0951	0.6199
37	A	1012.5539	89.7342
38	A	1023.0780	2.4937
39	A	1024.4105	6.4773
40	A	1067.8573	2.5405
41	A	1071.4721	0.7531
42	A	1121.6346	33.8914
43	A	1131.8528	8.9472
44	A	1140.3514	61.8472
45	A	1216.3374	0.0928
46	A	1217.7910	0.9533
47	A	1233.6781	21.6978
48	A	1233.8579	1.4829
49	A	1242.0811	15.7688
50	A	1252.7207	17.8858
51	A	1324.9411	132.5618
52	A	1346.8728	101.2121
53	A	1367.2543	23.2917
54	A	1393.0827	1.9124
55	A	1468.6244	98.5504
56	A	1477.1724	2.9579
57	A	1480.6663	6.8216
58	A	1508.1207	19.5208
59	A	1513.7606	5.0009
60	A	1552.2688	6.8758
61	A	1554.3965	1.9968
62	A	1653.6752	12.5580
63	A	1660.7130	0.7599
64	A	1674.8730	4.8786
65	A	1675.5953	7.2372
66	A	1732.2774	78.9606
67	A	3083.3422	23.3286
68	A	3205.5457	6.8239
69	A	3217.9341	0.6288
70	A	3224.6649	0.1488
71	A	3227.0689	2.6425
72	A	3235.7406	3.9159
73	A	3235.9438	22.3894
74	A	3244.9546	12.3196
75	A	3246.5745	15.5237
76	A	3255.0944	6.3403
77	A	3263.9305	2.8618
78	A	3623.5439	87.0987
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985