WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry	C15H22O2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-735.305995943 Hartree
Dipole Moment	3.3089 Debye
Server	batch (321265)
CPU time	411.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.5432140	0.01811966864
b	0.3769694	0.01257434568
c	0.2469334	0.00823681161

Atom	Symbol	Charge
1	C	0.013420
2	C	-0.427969
3	H	0.154210
4	H	0.154210
5	H	0.125261
6	C	-0.438031
7	H	0.137265
8	H	0.141003
9	H	0.148736
10	C	-0.438031
11	H	0.137265
12	H	0.148736
13	H	0.141003
14	C	0.175436
15	C	-0.279584
16	C	0.192720
17	C	-0.275265
18	C	0.075933
19	C	0.224277
20	O	-0.654399
21	H	0.443709
22	C	0.198726
23	O	-0.473689
24	H	0.126064
25	H	0.133998
26	C	0.017485
27	C	-0.460202
28	H	0.146651
29	H	0.146651
30	H	0.144818
31	C	-0.438680
32	H	0.141191
33	H	0.140827
34	H	0.148412
35	C	-0.438680
36	H	0.141191
37	H	0.148412
38	H	0.140827
39	H	0.136094

Atom	Symbol	Isotropic	Anisotropy
1	C*	38.9735	13.5350
2	C*	30.8777	28.8572
3	H*	2.1952	7.4288
4	H*	2.1952	7.4288
5	H*	0.8848	7.7356
6	C*	34.4638	41.1787
7	H*	1.5070	6.9521
8	H*	1.1157	8.4319
9	H*	1.4386	7.1232
10	C*	34.4638	41.1787
11	H*	1.5070	6.9521
12	H*	1.4386	7.1232
13	H*	1.1157	8.4319
14	C*	129.7608	150.8022
15	C*	130.1259	167.1326
16	C*	131.9854	167.0548
17	C*	126.9483	161.5534
18	C*	114.9826	150.8575
19	C*	153.4995	120.1472
20	O	210.9732	172.6608
21	H*	11.1663	21.8355
22	C*	186.4922	129.9665
23	O	-173.0682	795.5545
24	H*	9.6829	4.6259
25	H*	7.1179	8.5655
26	C*	36.4372	10.3077
27	C*	28.6581	30.0930
28	H*	1.5407	7.3424
29	H*	1.5407	7.3424
30	H*	1.1549	7.6972
31	C*	32.7627	40.2658
32	H*	1.5625	7.5091
33	H*	1.2518	8.8906
34	H*	1.2262	7.5426
35	C*	32.7627	40.2658
36	H*	1.5625	7.5091
37	H*	1.2262	7.5426
38	H*	1.2518	8.8906
39	H*	7.5096	15.8757
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN