WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE
Stoichiometry	C20H16O3
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-997.373941442 Hartree
ZPE	0.307097 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-997.048264 Hartree
Enthalpy	-997.047320 Hartree
Free Energy	-997.115348 Hartree
Cv	73.340 cal/mol-K
Entropy	143.176 cal/mol-K
Dipole Moment	5.3453 Debye
Server	batch (250250)
CPU time	10534.8 sec

Geometry Sequence Energies

Step	Energy
0	-997.379636842
1	-997.383957833
2	-997.378727374
3	-997.372177124
4	-997.372187633
5	-997.373205126
6	-997.373866034
7	-997.373936629
8	-997.373941356
9	-997.373941652
10	-997.373941441
11	-997.373941442
12	-997.373941442
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.239658
2	C	0.191589
3	C	-0.182931
4	C	-0.131311
5	C	-0.123964
6	C	-0.127806
7	C	-0.161547
8	H	0.141685
9	H	0.139528
10	H	0.136295
11	H	0.134474
12	H	0.127094
13	C	-0.102885
14	C	-0.102885
15	C	-0.239658
16	H	0.169241
17	C	0.191589
18	C	-0.182931
19	C	-0.131311
20	C	-0.123964
21	C	-0.127806
22	C	-0.161547
23	H	0.141685
24	H	0.139528
25	H	0.136295
26	H	0.134474
27	H	0.127094
28	C	-0.224687
29	C	-0.224687
30	C	0.614192
31	O	-0.449105
32	O	-0.471278
33	C	0.614192
34	O	-0.449105
35	H	0.181876
36	H	0.181876
37	H	0.143557
38	H	0.143557
39	H	0.169241

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A'	-468.4392	0.3037
2	A"	28.8852	0.1669
3	A'	39.2190	0.0266
4	A"	47.4334	0.8101
5	A'	53.4461	0.4217
6	A'	63.4326	0.5849
7	A"	76.8550	0.1972
8	A"	125.8957	6.2126
9	A"	139.2879	0.0001
10	A'	139.3419	1.2521
11	A"	165.6339	0.0604
12	A'	171.6777	3.4472
13	A'	177.2858	0.0384
14	A'	236.3383	0.1347
15	A'	277.8722	1.7017
16	A"	319.8470	7.4943
17	A'	387.4805	3.9177
18	A"	397.6703	1.9597
19	A"	416.2060	0.0089
20	A'	416.5459	0.6802
21	A'	421.6724	4.8007
22	A"	433.7707	0.5474
23	A"	466.8786	19.1157
24	A'	523.9451	9.7400
25	A"	531.9896	0.8734
26	A"	557.2352	3.5497
27	A"	602.7088	17.5111
28	A'	607.2714	0.8825
29	A'	622.0093	4.5103
30	A'	633.6294	0.1242
31	A"	634.0255	0.5226
32	A"	692.1089	17.6025
33	A'	706.3912	39.3677
34	A"	706.7936	0.0034
35	A"	713.0838	28.3834
36	A'	740.3545	8.0844
37	A"	760.6397	6.1529
38	A'	771.2541	83.2851
39	A"	779.5767	3.7711
40	A'	804.1073	7.5920
41	A'	848.3621	12.8527
42	A"	852.1533	2.3859
43	A'	852.4092	1.2664
44	A'	882.3762	2.0948
45	A'	892.4809	2.8208
46	A"	898.2166	0.0000
47	A"	905.2464	181.3260
48	A"	926.5026	1.2503
49	A'	927.7982	0.3051
50	A"	944.4574	17.8412
51	A'	966.4476	0.2855
52	A"	966.5877	0.1499
53	A"	979.7470	2.0918
54	A'	997.1540	2.0416
55	A"	997.4506	0.0585
56	A'	1001.5750	27.7546
57	A'	1016.1599	0.4128
58	A"	1016.4692	1.8374
59	A"	1044.0793	0.7755
60	A'	1056.4954	0.1079
61	A"	1059.2449	1.8225
62	A"	1072.2681	34.6825
63	A'	1076.0966	8.4429
64	A'	1107.7174	1.8051
65	A"	1114.8679	0.1615
66	A'	1123.2366	4.9308
67	A"	1195.0448	1.3168
68	A'	1195.1521	0.0452
69	A"	1217.0705	5.7355
70	A'	1218.8297	0.8282
71	A"	1223.5645	0.0016
72	A'	1249.9630	4.2729
73	A'	1260.3276	304.3522
74	A"	1271.2821	1.1944
75	A'	1294.0801	3.4287
76	A'	1318.5867	0.6710
77	A"	1328.4863	23.5110
78	A"	1335.5502	0.0100
79	A'	1371.6723	3.2482
80	A"	1371.8071	0.0405
81	A"	1380.3953	0.9010
82	A'	1400.7628	0.2137
83	A'	1416.6207	1.9036
84	A"	1494.4634	3.2648
85	A'	1505.8370	11.8115
86	A"	1541.8619	33.3129
87	A'	1546.1351	0.0528
88	A"	1574.8543	36.5143
89	A'	1605.0626	4.5209
90	A"	1638.3342	4.0692
91	A'	1638.6926	2.7881
92	A'	1660.9234	0.4159
93	A"	1660.9592	0.1654
94	A"	1844.9379	449.5641
95	A'	1901.6539	257.8903
96	A'	3163.9811	5.2760
97	A"	3165.8360	1.3138
98	A"	3177.5298	35.4743
99	A'	3181.8008	0.5373
100	A"	3184.2603	0.7228
101	A'	3190.0029	0.5910
102	A"	3191.5403	0.1271
103	A'	3196.1352	2.3811
104	A"	3198.9972	15.2074
105	A'	3199.8392	16.5818
106	A"	3206.5894	19.2834
107	A'	3206.7584	53.5878
108	A"	3215.6516	43.7248
109	A'	3215.7925	2.9995
110	A"	3257.3442	2.1616
111	A'	3269.4600	0.0146
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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