WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C20H16O3
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-997.438258491 Hartree
ZPE	0.311918 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-997.108436 Hartree
Enthalpy	-997.107491 Hartree
Free Energy	-997.174935 Hartree
Cv	71.282 cal/mol-K
Entropy	141.947 cal/mol-K
Dipole Moment	4.3749 Debye
Server	batch (250253)
CPU time	20018 sec

Geometry Sequence Energies

Step	Energy
0	-997.391743244
1	-997.432634304
2	-997.437742059
3	-997.437864857
4	-997.438131264
5	-997.438161882
6	-997.438224647
7	-997.438244892
8	-997.438255442
9	-997.438257007
10	-997.438257903
11	-997.438258329
12	-997.438258491
13	-997.438258491
14	-997.438258491
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.221343
2	C	0.165306
3	C	-0.182490
4	C	-0.129817
5	C	-0.126895
6	C	-0.127965
7	C	-0.175927
8	H	0.136178
9	H	0.136393
10	H	0.133231
11	H	0.132293
12	H	0.131165
13	C	-0.120184
14	C	-0.113994
15	C	-0.217862
16	C	-0.231862
17	C	-0.214349
18	H	0.186001
19	C	0.618007
20	O	-0.453592
21	C	0.627729
22	O	-0.431496
23	O	-0.422071
24	H	0.203600
25	H	0.185838
26	C	0.139150
27	C	-0.181085
28	C	-0.128980
29	C	-0.128235
30	C	-0.126584
31	C	-0.191507
32	H	0.140523
33	H	0.135677
34	H	0.133678
35	H	0.133288
36	H	0.131836
37	H	0.144519
38	H	0.146218
39	H	0.165610

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	15.4839	0.0609
2	A	34.4397	0.1542
3	A	39.2734	0.2816
4	A	46.7145	0.1214
5	A	70.2129	0.2525
6	A	76.1330	1.2518
7	A	119.1417	0.1248
8	A	147.0735	4.5592
9	A	175.0970	1.3984
10	A	189.8954	1.9488
11	A	218.2297	1.9478
12	A	231.4518	0.6343
13	A	252.4119	0.8009
14	A	301.2828	2.4478
15	A	337.3243	0.7366
16	A	367.1535	3.6239
17	A	415.4821	5.1471
18	A	418.7410	1.9441
19	A	418.9161	0.2059
20	A	481.4991	1.6644
21	A	495.9025	9.4801
22	A	521.2373	6.2256
23	A	538.2054	8.6274
24	A	571.4005	2.2903
25	A	593.0916	10.1986
26	A	620.3826	4.9302
27	A	633.9522	0.1019
28	A	635.6978	0.4988
29	A	647.8850	1.0058
30	A	662.5104	3.2986
31	A	709.4228	20.1131
32	A	717.7173	2.6513
33	A	719.0260	30.2440
34	A	751.7457	12.8442
35	A	753.7779	20.6445
36	A	768.6968	52.9991
37	A	783.2574	1.6178
38	A	806.5670	12.1341
39	A	841.8013	4.4344
40	A	860.2651	0.2439
41	A	865.5295	0.5348
42	A	880.9736	23.7454
43	A	890.2003	7.0235
44	A	926.3482	1.0461
45	A	932.8905	24.4814
46	A	944.2478	157.1196
47	A	959.6360	38.0374
48	A	965.5950	5.1078
49	A	969.0639	0.1321
50	A	972.7418	0.0604
51	A	997.2768	0.0385
52	A	999.4977	0.1874
53	A	1008.2745	10.1428
54	A	1017.7391	24.8763
55	A	1018.5686	2.1791
56	A	1020.1926	10.3336
57	A	1059.9150	2.2368
58	A	1060.5065	4.3307
59	A	1089.2370	101.7542
60	A	1090.8716	7.8006
61	A	1114.6041	5.9992
62	A	1115.5059	5.5064
63	A	1140.8039	1.6955
64	A	1193.6699	0.0363
65	A	1194.0312	0.0870
66	A	1213.5355	1.7614
67	A	1215.0048	4.6611
68	A	1216.6298	1.1686
69	A	1221.1461	41.8767
70	A	1227.3013	124.8894
71	A	1242.4024	0.3827
72	A	1244.5439	32.1453
73	A	1260.9667	5.6518
74	A	1286.9466	10.0733
75	A	1296.7864	13.6332
76	A	1316.3001	5.3281
77	A	1347.1792	26.1384
78	A	1359.6194	0.7060
79	A	1365.3618	1.0924
80	A	1366.1858	3.3945
81	A	1367.9555	1.2612
82	A	1380.1206	2.5302
83	A	1387.0663	4.3800
84	A	1430.1599	0.5825
85	A	1502.8070	7.0244
86	A	1503.4094	6.8988
87	A	1544.7123	16.2782
88	A	1546.2343	10.2709
89	A	1643.7557	1.1335
90	A	1645.1864	0.9012
91	A	1663.0041	8.0235
92	A	1664.9419	3.2405
93	A	1734.9185	4.3591
94	A	1874.7285	493.7680
95	A	1940.9277	122.4378
96	A	2998.1192	12.1773
97	A	3033.2992	3.2099
98	A	3040.7370	5.5461
99	A	3132.0822	3.6501
100	A	3167.0908	5.9983
101	A	3176.8632	8.4826
102	A	3177.7376	5.0518
103	A	3182.8718	1.1071
104	A	3184.5821	1.4385
105	A	3187.8777	17.6365
106	A	3192.1235	12.8193
107	A	3192.3737	8.1301
108	A	3200.0946	33.0050
109	A	3201.1902	33.7855
110	A	3210.8873	24.7110
111	A	3212.0033	21.0285
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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