WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR
Method	B3LYP
Stoichiometry	C10H16O
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-466.061435727 Hartree
Dipole Moment	3.2700 Debye
Server	class (263413)
CPU time	2019.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.4435899	0.04815297588
b	1.1751190	0.03919775060
c	1.0914467	0.03640674309

Atom	Symbol	Charge
1	C	-0.329598
2	C	-0.343921
3	C	0.583961
4	C	0.200197
5	C	-0.348503
6	C	-0.020695
7	C	0.076610
8	C	-0.416898
9	H	0.137536
10	H	0.133657
11	H	0.128399
12	C	-0.450475
13	H	0.127493
14	H	0.132026
15	H	0.125431
16	H	0.074817
17	H	0.140917
18	H	0.131397
19	O	-0.455120
20	C	-0.466486
21	H	0.133978
22	H	0.153071
23	H	0.124862
24	H	0.110503
25	H	0.106314
26	H	0.108548
27	H	0.101979

Atom	Symbol	Isotropic	Anisotropy
1	C*	30.8393	25.2258
2	C*	34.4685	41.1348
3	C*	64.0418	23.7360
4	C*	225.4909	172.5589
5	C*	47.3873	25.6492
6	C*	49.2020	33.3698
7	C*	54.4348	21.3286
8	C*	21.3790	35.9678
9	H*	0.6863	9.0155
10	H*	0.7894	8.6343
11	H*	0.8999	9.9881
12	C*	20.7834	35.2285
13	H*	0.8290	9.4884
14	H*	0.7956	8.8972
15	H*	1.1621	8.2522
16	H*	1.9074	8.5284
17	H*	2.3480	8.3119
18	H*	1.7430	8.0290
19	O	-267.8214	939.8895
20	C*	11.0835	21.3714
21	H*	0.7269	9.5114
22	H*	1.3190	9.9424
23	H*	0.4610	8.3800
24	H*	1.3130	9.6496
25	H*	1.6638	7.5690
26	H*	1.9673	9.3396
27	H*	1.2567	10.5591
*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

IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"