WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry	C20H16O3
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-997.438258491 Hartree
Dipole Moment	4.3749 Debye
Server	batch (272706)
CPU time	1359.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.4265222	0.01422724917
b	0.1752750	0.00584654468
c	0.1399747	0.00466905342

Atom	Symbol	Charge
1	C	-0.221343
2	C	0.165307
3	C	-0.182490
4	C	-0.129817
5	C	-0.126896
6	C	-0.127965
7	C	-0.175927
8	H	0.136177
9	H	0.136394
10	H	0.133231
11	H	0.132293
12	H	0.131165
13	C	-0.120183
14	C	-0.113995
15	C	-0.217862
16	C	-0.231861
17	C	-0.214349
18	H	0.186001
19	C	0.618008
20	O	-0.453592
21	C	0.627729
22	O	-0.431495
23	O	-0.422073
24	H	0.203600
25	H	0.185838
26	C	0.139149
27	C	-0.181086
28	C	-0.128980
29	C	-0.128235
30	C	-0.126584
31	C	-0.191506
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

Atom	Symbol	Isotropic	Anisotropy
1	C*	43.3581	21.2783
2	C*	135.1481	178.4212
3	C*	119.6835	160.6283
4	C*	122.4754	165.7421
5	C*	121.0718	167.5433
6	C*	121.8982	165.1255
7	C*	124.8929	151.3708
8	H*	6.9920	8.3264
9	H*	7.2162	4.7871
10	H*	7.2484	4.0278
11	H*	7.3192	5.5346
12	H*	7.2076	9.8538
13	C*	125.0609	136.0090
14	C*	124.7856	145.9505
15	C*	39.4514	25.4119
16	C*	48.8003	34.8823
17	C*	46.0310	20.1279
18	H*	2.5067	3.3531
19	C*	163.8329	82.2578
20	O	13.5347	237.9385
21	C*	165.9257	78.4081
22	O	-83.0996	628.2805
23	O	-99.6546	623.2141
24	H*	2.7885	5.4885
25	H*	4.1528	7.6239
26	C*	137.7425	184.0900
27	C*	120.1192	162.0904
28	C*	122.1928	164.9982
29	C*	120.7167	166.9282
30	C*	122.6173	165.5608
31	C*	122.2864	147.3353
32	H*	7.2824	8.2554
33	H*	7.2728	4.8113
34	H*	7.1968	4.1144
35	H*	7.2562	5.7027
36	H*	7.2105	9.9974
37	H*	6.0581	3.4993
38	H*	6.0191	4.7573
39	H*	3.1508	6.4954
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

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