WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C14H14O2
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-688.01470233 Hartree
MP2 Energy	-690.16162819623 Hartree
ZPE	0.248458 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-689.899276 Hartree
Enthalpy	-689.898332 Hartree
Free Energy	-689.954523 Hartree
Cv	55.337 cal/mol-K
Entropy	118.263 cal/mol-K
Dipole Moment	2.6543 Debye
Server	batch (202929)
CPU time	53672.5 sec

Step	Energy
0	-687.952013453
1	-687.998390277
2	-687.989964995
3	-687.999153275
4	-688.001482106
5	-688.006189721
6	-688.009980095
7	-688.012054935
8	-688.013388682
9	-688.014492826
10	-688.014564115
11	-688.014624596
12	-688.014679904
13	-688.014689561
14	-688.014707014
15	-688.014702718
16	-688.014702330
17	-688.014702330
18	-688.014702330
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.74129	0.02472677281
b	0.48770	0.01626792092
c	0.36538	0.01218776491

Atom	Symbol	Charge
1	C	0.171859
2	C	-0.023243
3	C	-0.227356
4	C	-0.201716
5	C	-0.204031
6	C	-0.199979
7	C	-0.183993
8	H	0.242470
9	H	0.200117
10	H	0.198274
11	H	0.198349
12	H	0.196438
13	C	0.135698
14	C	-0.036186
15	C	-0.201329
16	C	-0.203151
17	C	-0.201196
18	C	-0.200190
19	C	-0.198096
20	H	0.210922
21	H	0.203432
22	H	0.202358
23	H	0.202372
24	H	0.209729
25	O	-0.786413
26	H	0.448977
27	H	0.172741
28	O	-0.769862
29	H	0.467205
30	H	0.175799

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	32.0433	0.1318
2	A	48.1436	0.2536
3	A	50.0117	0.0624
4	A	103.5666	2.7464
5	A	108.1480	0.6318
6	A	215.7074	0.8924
7	A	235.2717	1.4706
8	A	243.1244	2.2607
9	A	277.6985	9.4573
10	A	301.7322	23.3205
11	A	348.5345	107.9897
12	A	376.0913	18.0030
13	A	394.7843	1.6872
14	A	396.9711	4.9175
15	A	417.2601	3.3711
16	A	472.0045	0.3526
17	A	485.3561	1.6418
18	A	496.4174	145.0035
19	A	523.3908	28.7528
20	A	562.4999	0.2453
21	A	600.3448	49.0923
22	A	631.4308	0.0077
23	A	632.2134	0.9684
24	A	652.8152	19.8458
25	A	715.5586	110.3755
26	A	732.1167	28.4659
27	A	769.1273	10.4241
28	A	825.5250	2.6756
29	A	827.2828	18.3403
30	A	835.4480	0.2578
31	A	858.8951	0.3694
32	A	866.6060	2.9072
33	A	876.4767	8.8857
34	A	880.2085	0.2127
35	A	887.7235	1.3317
36	A	894.6116	0.9185
37	A	896.7058	3.8595
38	A	980.6183	9.3977
39	A	1022.8588	1.0490
40	A	1023.5511	0.6345
41	A	1065.8698	5.5170
42	A	1068.5526	10.3878
43	A	1085.7020	47.4782
44	A	1109.3935	36.0509
45	A	1135.7935	19.8249
46	A	1142.2042	25.8682
47	A	1214.7753	0.2146
48	A	1215.7443	0.1136
49	A	1225.1055	8.4980
50	A	1228.2078	6.6146
51	A	1234.4705	1.3710
52	A	1250.1548	59.8741
53	A	1267.5087	17.9910
54	A	1274.4378	16.8365
55	A	1341.8651	16.6811
56	A	1368.0753	3.5882
57	A	1376.2986	16.9944
58	A	1397.3331	2.6412
59	A	1437.2858	47.3695
60	A	1471.8421	22.9748
61	A	1481.5847	0.2010
62	A	1483.1364	5.1883
63	A	1509.5508	14.0656
64	A	1510.2451	9.5767
65	A	1553.9036	5.2567
66	A	1557.2083	7.9675
67	A	1659.3910	0.5326
68	A	1660.3697	0.2434
69	A	1677.7848	0.6170
70	A	1680.0977	0.9325
71	A	3035.4021	34.4006
72	A	3057.5602	40.4968
73	A	3201.7095	7.1998
74	A	3213.4001	3.5928
75	A	3219.8866	0.5921
76	A	3222.1989	0.5053
77	A	3230.1300	19.5457
78	A	3232.3608	15.6544
79	A	3242.3126	18.4098
80	A	3243.6449	18.8761
81	A	3253.3120	5.7696
82	A	3261.7721	1.4651
83	A	3711.2716	58.4917
84	A	3752.7589	38.2871
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS