WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry	C10H20O
Symmetry	C1
Basis	6-311+G(2d,p)
RM062X Energy	-468.266483756 Hartree
Dipole Moment	1.4771 Debye
Server	batch (127093)
CPU time	3978.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.9836850	0.06616860922
b	0.6784820	0.02263172344
c	0.6320935	0.02108436964

Atom	Symbol	Charge
1	C	-0.179710
2	C	-0.184315
3	C	-0.282412
4	C	-0.568833
5	C	0.033726
6	C	-0.472275
7	H	0.163108
8	H	0.169440
9	H	0.130468
10	O	-0.384288
11	H	0.262773
12	H	0.168888
13	H	0.157875
14	H	0.143740
15	H	0.173110
16	C	0.416259
17	C	-0.581081
18	H	0.159881
19	H	0.165514
20	H	0.159775
21	C	-0.544022
22	H	0.149806
23	H	0.159836
24	H	0.157659
25	C	-0.529005
26	H	0.166477
27	H	0.161404
28	H	0.157596
29	H	0.143533
30	H	0.146910
31	H	0.178160

Atom	Symbol	Isotropic	Anisotropy
1	C*	23.4740	18.0218
2	C*	53.2122	31.7381
3	C*	23.5245	18.6981
4	C*	40.0939	17.0979
5	C*	69.6416	55.3099
6	C*	36.1816	13.4437
7	H*	1.2780	8.7242
8	H*	1.9802	10.2686
9	H*	3.9015	8.1032
10	O	268.2959	111.0733
11	H*	-0.3989	18.2652
12	H*	1.4678	8.3086
13	H*	1.4946	9.7583
14	H*	1.4018	7.9846
15	H*	1.4933	4.3616
16	C*	37.1754	12.0085
17	C*	32.6160	41.7340
18	H*	1.0335	7.8634
19	H*	0.5641	8.9913
20	H*	0.7923	9.6498
21	C*	32.2998	50.4221
22	H*	1.1576	7.6526
23	H*	0.8344	9.8622
24	H*	0.5699	9.4531
25	C*	24.2618	35.8952
26	H*	0.8831	7.9657
27	H*	0.5375	9.6935
28	H*	0.6904	8.2185
29	H*	0.7960	3.7211
30	H*	1.3836	7.9106
31	H*	1.5703	4.6989
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

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