WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C14H14O2
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-688.017394901 Hartree
MP2 Energy	-690.16243698799 Hartree
ZPE	0.248398 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-689.900100 Hartree
Enthalpy	-689.899156 Hartree
Free Energy	-689.955538 Hartree
Cv	55.366 cal/mol-K
Entropy	118.666 cal/mol-K
Dipole Moment	3.1472 Debye
Server	batch (202931)
CPU time	310555.7 sec

Geometry Sequence Energies

Step	Energy
0	-687.968555222
1	-688.002588348
2	-688.006870806
3	-688.009374506
4	-688.010694534
5	-688.010782716
6	-688.012180861
7	-688.012585138
8	-688.012770925
9	-688.013197235
10	-688.013318938
11	-688.013408481
12	-688.013406795
13	-688.013435473
14	-688.013486126
15	-688.013558571
16	-688.014184652
17	-688.007592271
18	-688.016087791
19	-687.972789865
20	-688.016527001
21	-688.017440066
22	-688.015761651
23	-687.893634042
24	-688.017057421
25	-688.017758937
26	-688.016596068
27	-688.017181380
28	-688.017441540
29	-688.017421363
30	-688.017386410
31	-688.017392953
32	-688.017394901
33	-688.017394901
34	-688.017394901
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.127839
2	C	-0.042309
3	C	-0.198003
4	C	-0.201589
5	C	-0.201815
6	C	-0.200433
7	C	-0.217144
8	H	0.224959
9	H	0.203572
10	H	0.203524
11	H	0.205166
12	H	0.215825
13	C	0.167452
14	C	-0.015282
15	C	-0.202416
16	C	-0.202643
17	C	-0.203563
18	C	-0.202384
19	C	-0.208457
20	H	0.230444
21	H	0.198946
22	H	0.198451
23	H	0.199537
24	H	0.209570
25	H	0.175124
26	O	-0.773311
27	H	0.467361
28	O	-0.786371
29	H	0.448888
30	H	0.179064

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	36.7905	0.1817
2	A	41.6128	0.1853
3	A	56.2572	0.1805
4	A	85.5939	1.3475
5	A	107.5265	1.3398
6	A	208.9743	0.4634
7	A	230.2438	0.4886
8	A	245.0725	3.1707
9	A	294.9483	12.0239
10	A	309.1479	56.8280
11	A	340.9849	64.1700
12	A	347.0199	14.0817
13	A	396.1984	0.4456
14	A	396.6377	1.1269
15	A	415.8561	5.2904
16	A	476.9027	1.8815
17	A	491.3252	7.4370
18	A	501.7982	90.4129
19	A	528.5437	41.0617
20	A	561.5074	1.7273
21	A	604.9227	34.4140
22	A	631.7179	0.0779
23	A	632.0821	6.6258
24	A	633.6457	5.3622
25	A	666.1396	13.7138
26	A	735.3082	11.9286
27	A	742.8687	117.3357
28	A	837.0773	0.2552
29	A	838.9033	0.0142
30	A	856.3680	24.5752
31	A	870.5606	3.8506
32	A	873.3727	1.6701
33	A	876.5779	8.3458
34	A	889.2322	0.7937
35	A	892.1293	1.6728
36	A	895.5617	0.5613
37	A	895.8792	0.1232
38	A	1023.0337	1.2454
39	A	1023.8146	0.5119
40	A	1039.5680	7.0303
41	A	1064.7063	15.3121
42	A	1068.5089	10.8976
43	A	1082.7145	68.6555
44	A	1105.9947	56.1908
45	A	1128.8555	3.1489
46	A	1139.5201	21.2293
47	A	1214.4818	0.8140
48	A	1215.3918	0.1788
49	A	1227.4198	14.4670
50	A	1228.9993	2.1565
51	A	1231.5362	13.7355
52	A	1251.4540	55.3439
53	A	1253.6566	17.0936
54	A	1282.9909	33.5110
55	A	1345.1199	29.5213
56	A	1361.6033	13.8265
57	A	1373.5455	26.0503
58	A	1398.0752	3.5713
59	A	1417.1528	2.0024
60	A	1464.3185	68.0538
61	A	1480.0147	2.6897
62	A	1481.5329	3.5035
63	A	1508.9328	5.4337
64	A	1510.6144	12.9502
65	A	1552.6376	7.6448
66	A	1556.5598	7.5611
67	A	1659.0220	0.4199
68	A	1660.3125	0.6285
69	A	1677.4356	0.8440
70	A	1679.7019	0.5703
71	A	3037.0537	11.7796
72	A	3060.9096	40.9592
73	A	3213.2539	2.8004
74	A	3214.0355	4.1177
75	A	3220.9187	1.5649
76	A	3221.6653	0.3337
77	A	3230.9419	18.8870
78	A	3231.3673	13.8064
79	A	3240.0709	12.3865
80	A	3242.2566	17.7627
81	A	3246.3915	11.9876
82	A	3252.6183	3.8781
83	A	3712.0284	69.2935
84	A	3755.8744	43.8247
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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