WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry	C10H18O
Symmetry	C1
Basis	CC-pVTZ
RM062X Energy	-467.083534875 Hartree
Dipole Moment	1.4026 Debye
Server	chem344 (2214289)
CPU time	13627.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.4949787	0.04986712174
b	1.1280662	0.03762823813
c	1.0579738	0.03529020733

Atom	Symbol	Charge
1	C	-0.043447
2	C	0.075061
3	C	-0.371229
4	C	-0.320211
5	C	-0.103833
6	C	-0.364156
7	H	0.146721
8	H	0.147903
9	C	0.048968
10	C	-0.440418
11	H	0.147073
12	H	0.150391
13	H	0.133986
14	C	-0.448152
15	H	0.148953
16	H	0.141568
17	H	0.148247
18	H	0.136603
19	H	0.139836
20	H	0.141849
21	H	0.170246
22	H	0.147630
23	C	-0.379859
24	H	0.131395
25	H	0.136513
26	H	0.157042
27	H	0.155548
28	O	-0.385485
29	H	0.251259

Atom	Symbol	Isotropic	Anisotropy
1	C*	82.0207	38.4016
2	C*	54.2648	35.0333
3	C*	27.9054	41.8674
4	C*	31.2454	25.7646
5	C*	50.4557	44.6148
6	C*	43.5024	24.2216
7	H*	0.8142	9.0867
8	H*	2.1864	9.1850
9	C*	53.7622	19.8223
10	C*	20.6961	35.1229
11	H*	0.7682	10.8323
12	H*	0.8317	9.3284
13	H*	0.9608	9.3061
14	C*	21.9296	36.7330
15	H*	0.7074	10.8383
16	H*	1.1913	9.2256
17	H*	0.7716	9.5608
18	H*	1.4548	10.1998
19	H*	1.2122	10.9274
20	H*	1.7211	11.2308
21	H*	2.3178	8.3130
22	H*	1.1432	9.5554
23	C*	15.5242	30.8048
24	H*	0.7337	10.3894
25	H*	0.6148	9.8491
26	H*	1.3845	10.3515
27	H*	4.0081	4.0693
28	O	282.2977	35.2758
29	H*	0.6407	20.7742
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES