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	-468.26659188 Hartree
Dipole Moment	1.9085 Debye
Server	batch (127094)
CPU time	3835.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.2578046	0.07531225485
b	0.6021438	0.02008535518
c	0.5472165	0.01825317767

Atom	Symbol	Charge
1	C	-0.153273
2	C	-0.386242
3	C	-0.163641
4	C	-0.431546
5	C	-0.138643
6	C	-0.426924
7	H	0.158648
8	H	0.167197
9	O	-0.372576
10	H	0.255052
11	H	0.144932
12	H	0.158580
13	H	0.166793
14	H	0.146739
15	H	0.168552
16	C	0.459305
17	C	-0.582391
18	H	0.158252
19	H	0.166696
20	H	0.161412
21	C	-0.549504
22	H	0.152244
23	H	0.160950
24	H	0.159460
25	C	-0.533422
26	H	0.161736
27	H	0.164097
28	H	0.159172
29	H	0.149771
30	H	0.152607
31	H	0.165968

Atom	Symbol	Isotropic	Anisotropy
1	C*	29.9098	14.5961
2	C*	52.8992	33.3890
3	C*	30.5097	14.3588
4	C*	42.4025	24.0476
5	C*	75.0866	58.2062
6	C*	42.5544	25.1173
7	H*	0.7800	6.3545
8	H*	2.1788	8.4821
9	O	248.0548	52.0551
10	H*	-0.6403	14.5295
11	H*	3.1660	4.2619
12	H*	0.7654	6.3195
13	H*	2.1632	8.5227
14	H*	1.7611	7.6799
15	H*	1.0895	5.8287
16	C*	36.6150	11.9502
17	C*	32.8280	43.4637
18	H*	1.1295	7.9496
19	H*	0.6611	8.9360
20	H*	0.8303	9.6952
21	C*	32.7420	50.7707
22	H*	1.2048	7.7759
23	H*	0.8966	9.8886
24	H*	0.6350	9.1868
25	C*	24.0853	36.8379
26	H*	0.8645	8.1480
27	H*	0.5382	9.5957
28	H*	0.7345	8.2454
29	H*	0.8162	3.3756
30	H*	1.7316	7.7134
31	H*	1.1184	5.8361
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL