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	-686.854644949 Hartree
MP2 Energy	-688.98522754996 Hartree
ZPE	0.224357 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-688.747193 Hartree
Enthalpy	-688.746249 Hartree
Free Energy	-688.802670 Hartree
Cv	53.278 cal/mol-K
Entropy	118.747 cal/mol-K
Dipole Moment	4.7917 Debye
Server	batch (202933)
CPU time	197110.3 sec

Step	Energy
0	-686.677856310
1	-686.752180330
2	-686.799583847
3	-686.833691138
4	-686.849457648
5	-686.853956190
6	-686.854303251
7	-686.854265187
8	-686.854671142
9	-686.854549713
10	-686.854699427
11	-686.854637990
12	-686.854657157
13	-686.854634091
14	-686.854652075
15	-686.854656604
16	-686.854642840
17	-686.854654379
18	-686.854644949
19	-686.854644949
20	-686.854644949
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.88004	0.02935497463
b	0.36223	0.01208269222
c	0.30341	0.01012066821

Atom	Symbol	Charge
1	C	0.093923
2	C	0.527167
3	C	-0.100411
4	C	-0.171060
5	C	-0.212319
6	C	-0.181834
7	C	-0.217302
8	C	-0.192760
9	H	0.221922
10	H	0.206951
11	H	0.211345
12	H	0.210291
13	H	0.254623
14	O	-0.556558
15	C	-0.062467
16	C	-0.194261
17	C	-0.198868
18	C	-0.197620
19	C	-0.200952
20	C	-0.225036
21	H	0.202771
22	H	0.206637
23	H	0.208150
24	H	0.211463
25	H	0.258143
26	O	-0.722673
27	H	0.439863
28	H	0.180869

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	24.6445	0.6215
2	A	35.0408	0.3762
3	A	62.3373	0.3829
4	A	100.5624	0.8624
5	A	139.8962	0.7716
6	A	164.1838	0.9083
7	A	188.6737	0.6691
8	A	248.4515	7.7738
9	A	269.8854	78.8184
10	A	317.2105	60.8247
11	A	343.6389	1.4273
12	A	380.8510	2.8125
13	A	392.3624	0.1790
14	A	398.7726	0.0956
15	A	409.0896	1.3348
16	A	477.1421	2.1886
17	A	493.5428	5.7162
18	A	518.0119	2.3229
19	A	549.7090	9.4949
20	A	628.7647	0.6028
21	A	630.1841	19.4224
22	A	634.0824	32.7979
23	A	680.7349	21.7705
24	A	710.0445	36.7187
25	A	741.7229	56.8369
26	A	748.8217	36.5619
27	A	832.1983	0.8302
28	A	841.4706	22.3078
29	A	844.2366	20.2536
30	A	870.4014	8.4636
31	A	878.5025	5.9888
32	A	883.0122	0.3734
33	A	897.5946	1.2179
34	A	899.1989	1.2935
35	A	907.2000	0.5903
36	A	907.8839	0.8679
37	A	1010.5267	58.8389
38	A	1023.1108	1.6053
39	A	1023.8809	2.2708
40	A	1066.9682	4.6780
41	A	1071.4725	0.9293
42	A	1117.9312	35.5824
43	A	1130.6873	2.3352
44	A	1138.4883	41.4898
45	A	1216.5121	2.5732
46	A	1216.6185	0.2066
47	A	1228.9848	43.0490
48	A	1232.2001	18.9390
49	A	1235.5010	22.2159
50	A	1245.4057	4.8461
51	A	1302.1870	105.7195
52	A	1337.5859	40.4321
53	A	1364.4248	2.3266
54	A	1389.9829	13.5429
55	A	1439.5638	33.4199
56	A	1474.6168	3.2690
57	A	1479.0032	0.7130
58	A	1506.1298	18.3009
59	A	1512.1548	12.2687
60	A	1549.9343	8.7209
61	A	1551.7258	0.7663
62	A	1653.9101	9.0565
63	A	1658.5820	0.6398
64	A	1673.4912	2.4586
65	A	1674.1418	7.3986
66	A	1751.5910	69.6089
67	A	3049.4319	37.2750
68	A	3202.4757	8.1673
69	A	3222.3289	0.0259
70	A	3223.2756	0.2038
71	A	3231.8037	9.0976
72	A	3232.9358	10.2587
73	A	3239.9042	8.0548
74	A	3243.2676	15.0722
75	A	3247.6710	14.5209
76	A	3254.0624	6.9072
77	A	3261.9465	4.2001
78	A	3744.9788	32.0249
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER