WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry	C17H14O
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-731.644757396 Hartree
Dipole Moment	2.1303 Debye
Server	batch (686275)
CPU time	6355.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.9025729	0.06346300079
b	0.1228918	0.00409922921
c	0.1154356	0.00385051715

Atom	Symbol	Isotropic	Anisotropy
1	C*	191.5941	158.0989
2	C*	130.8596	126.0196
3	C*	151.4086	167.4239
4	C*	141.7283	197.8169
5	C*	129.4883	181.3734
6	C*	133.4940	183.9926
7	C*	135.7632	186.6989
8	C*	134.2764	183.4367
9	C*	139.7798	169.0971
10	H*	7.7598	7.1896
11	H*	7.6516	5.3937
12	H*	7.6321	5.1406
13	H*	7.6331	5.6653
14	H*	8.2275	8.2761
15	H*	8.2295	7.8987
16	H*	7.3809	9.4870
17	C*	132.2216	107.7478
18	C*	154.9492	143.8596
19	C*	142.3087	197.0886
20	C*	140.0626	194.3259
21	C*	134.0312	184.6985
22	C*	137.1845	190.8417
23	C*	132.1889	179.3652
24	C*	140.8949	165.0665
25	H*	7.6146	7.2168
26	H*	7.5969	5.3872
27	H*	7.7251	5.3114
28	H*	7.8109	6.0107
29	H*	10.9650	9.5591
30	H*	6.9855	9.2071
31	H*	6.4927	9.0612
32	O	-229.8125	904.8563
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field			MHz
Proton-proton coupling			Hz

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