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	-688.017393169 Hartree
MP2 Energy	-690.16243697486 Hartree
ZPE	0.248397 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-689.900100 Hartree
Enthalpy	-689.899156 Hartree
Free Energy	-689.955535 Hartree
Cv	55.365 cal/mol-K
Entropy	118.660 cal/mol-K
Dipole Moment	3.1470 Debye
Server	batch (202930)
CPU time	48839.9 sec

Step	Energy
0	-687.981319839
1	-688.012081938
2	-688.015102565
3	-688.015949224
4	-688.010351454
5	-688.018203568
6	-688.017113417
7	-688.017146953
8	-688.017464680
9	-688.017383841
10	-688.017409705
11	-688.017396719
12	-688.017393169
13	-688.017393169
14	-688.017393169
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.73193	0.02441455682
b	0.47228	0.01575356509
c	0.32803	0.01094190301

Atom	Symbol	Charge
1	C	0.167448
2	C	-0.015250
3	C	-0.208489
4	C	-0.202372
5	C	-0.203572
6	C	-0.202633
7	C	-0.202401
8	H	0.209560
9	H	0.199542
10	H	0.198452
11	H	0.198949
12	H	0.230447
13	C	0.127832
14	C	-0.042304
15	C	-0.217134
16	C	-0.200434
17	C	-0.201814
18	C	-0.201592
19	C	-0.198005
20	H	0.215826
21	H	0.205162
22	H	0.203520
23	H	0.203568
24	H	0.224951
25	O	-0.786375
26	H	0.448896
27	H	0.179054
28	H	0.175113
29	O	-0.773308
30	H	0.467364

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	36.8303	0.1808
2	A	41.6419	0.1862
3	A	56.2755	0.1805
4	A	85.6252	1.3461
5	A	107.5417	1.3412
6	A	208.9687	0.4591
7	A	230.2505	0.4888
8	A	245.0527	3.1722
9	A	294.9507	12.0015
10	A	309.1358	56.8592
11	A	340.9525	64.2993
12	A	347.0154	13.9258
13	A	396.2106	0.4461
14	A	396.6432	1.1231
15	A	415.8454	5.2862
16	A	476.9463	1.8821
17	A	491.3963	7.3602
18	A	501.9380	90.3376
19	A	528.5550	41.1796
20	A	561.5796	1.7283
21	A	604.9524	34.4271
22	A	631.7155	0.0777
23	A	632.0799	6.6482
24	A	633.6402	5.3461
25	A	666.1309	13.7057
26	A	735.3078	11.9026
27	A	742.8704	117.3455
28	A	837.0790	0.2545
29	A	838.8948	0.0143
30	A	856.3474	24.5707
31	A	870.5644	3.8542
32	A	873.3666	1.6721
33	A	876.5635	8.3353
34	A	889.2428	0.7974
35	A	892.1242	1.6728
36	A	895.6010	0.5631
37	A	895.8783	0.1225
38	A	1023.0265	1.2447
39	A	1023.8085	0.5122
40	A	1039.5306	7.0412
41	A	1064.7008	15.2591
42	A	1068.4917	10.8989
43	A	1082.7338	68.7185
44	A	1106.0312	56.1124
45	A	1128.8516	3.1478
46	A	1139.5354	21.3165
47	A	1214.4719	0.8148
48	A	1215.3844	0.1784
49	A	1227.4014	14.4647
50	A	1228.9947	2.1475
51	A	1231.5224	13.7595
52	A	1251.4286	55.3136
53	A	1253.6452	17.0600
54	A	1283.0223	33.5284
55	A	1345.0977	29.5249
56	A	1361.6081	13.7967
57	A	1373.5417	26.0964
58	A	1398.0713	3.5753
59	A	1417.1671	2.0026
60	A	1464.2990	68.0725
61	A	1479.9834	2.6932
62	A	1481.5027	3.5327
63	A	1508.9234	5.4387
64	A	1510.6050	12.9454
65	A	1552.6210	7.6486
66	A	1556.5289	7.5565
67	A	1658.9904	0.4198
68	A	1660.2790	0.6284
69	A	1677.4157	0.8446
70	A	1679.6703	0.5695
71	A	3037.0315	11.8315
72	A	3060.9520	40.9226
73	A	3213.2765	2.7954
74	A	3214.0572	4.1109
75	A	3220.9399	1.5696
76	A	3221.6803	0.3311
77	A	3230.9576	18.8276
78	A	3231.3714	13.8388
79	A	3240.0595	12.4006
80	A	3242.2647	17.7499
81	A	3246.3967	12.0135
82	A	3252.6124	3.8846
83	A	3711.8454	69.3053
84	A	3755.8526	43.8502
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher