WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Method	B3LYP
Stoichiometry	C14H14O2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-692.568611197 Hartree
Dipole Moment	2.2122 Debye
Server	class (47038)
CPU time	2947.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.7593697	0.02532984669
b	0.4302272	0.01435083467
c	0.3409794	0.01137384850

Atom	Symbol	Charge
1	C	-0.173125
2	C	0.055932
3	C	0.844424
4	C	-0.486887
5	C	-0.292114
6	C	-0.074892
7	C	-0.209368
8	C	-0.249297
9	H	0.085839
10	H	0.084494
11	H	0.084188
12	H	0.084647
13	H	0.096501
14	O	-0.421998
15	H	0.273154
16	H	0.096579
17	C	0.988071
18	C	-0.219634
19	C	-0.208514
20	C	-0.086010
21	C	-0.075700
22	C	-0.598225
23	H	0.084832
24	H	0.081945
25	H	0.081598
26	H	0.082742
27	H	0.114568
28	O	-0.406516
29	H	0.253798
30	H	0.108965

Atom	Symbol	Isotropic	Anisotropy
1	C*	82.5726	32.3781
2	C*	87.7252	30.2939
3	C*	146.6954	194.4970
4	C*	132.7168	188.2770
5	C*	132.9173	184.6101
6	C*	133.1190	185.1924
7	C*	132.4019	183.8119
8	C*	134.0984	171.8171
9	H*	6.6702	8.3218
10	H*	7.1616	5.5629
11	H*	7.4565	4.3308
12	H*	7.6347	5.4614
13	H*	8.0183	10.0037
14	O	253.5991	57.8085
15	H*	1.0118	14.7639
16	H*	4.9494	4.9446
17	C*	146.8725	191.9943
18	C*	131.9641	198.1432
19	C*	133.4723	186.3757
20	C*	131.8265	182.5102
21	C*	131.8394	181.8536
22	C*	130.8712	170.6756
23	H*	7.4545	8.5502
24	H*	7.5110	4.9375
25	H*	7.3485	4.1912
26	H*	7.2498	5.8549
27	H*	7.3095	9.9251
28	O	294.5148	59.0837
29	H*	2.4786	15.9099
30	H*	5.5288	7.6161
*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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