WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR
Method	B3LYP
Stoichiometry	C10H18O
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-467.26008913 Hartree
Dipole Moment	1.4584 Debye
Server	class (263412)
CPU time	2216.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.3959883	0.04656515742
b	1.1577908	0.03861974406
c	1.0848547	0.03618685764

Atom	Symbol	Charge
1	C	-0.289528
2	C	-0.488244
3	C	0.645059
4	C	-0.084590
5	C	-0.373444
6	C	-0.065744
7	C	0.190427
8	C	-0.501274
9	H	0.151283
10	H	0.123622
11	H	0.116710
12	C	-0.407253
13	H	0.123310
14	H	0.127936
15	H	0.120767
16	H	0.068204
17	H	0.115510
18	H	0.099603
19	O	-0.459640
20	H	0.270473
21	H	0.063106
22	C	-0.331722
23	H	0.153414
24	H	0.121495
25	H	0.121787
26	H	0.090604
27	H	0.103415
28	H	0.101539
29	H	0.093174

Atom	Symbol	Isotropic	Anisotropy
1	C*	31.1690	25.5424
2	C*	39.0377	39.7658
3	C*	56.4337	26.6449
4	C*	86.7878	45.8467
5	C*	46.4760	31.2515
6	C*	51.7403	42.3042
7	C*	54.1490	16.5938
8	C*	22.0807	34.5517
9	H*	1.9082	7.1109
10	H*	0.8037	8.4594
11	H*	0.7135	10.1173
12	C*	21.8793	38.0881
13	H*	0.7525	9.9315
14	H*	0.8014	8.6998
15	H*	0.9318	8.9058
16	H*	1.5921	9.0557
17	H*	1.7986	7.9308
18	H*	1.5962	8.8876
19	O	248.6073	59.1692
20	H*	0.3495	18.6165
21	H*	3.7938	4.7061
22	C*	13.1104	22.2485
23	H*	1.3882	8.6841
24	H*	0.8195	10.8580
25	H*	0.5967	8.8690
26	H*	0.9189	9.0475
27	H*	1.5798	8.3220
28	H*	1.7461	10.2793
29	H*	0.9582	10.6689
*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

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