WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry	C12H17NO
Symmetry	C1
Basis	CC-pVTZ
RM062X Energy	-597.458991662 Hartree
Dipole Moment	3.4732 Debye
Server	chem344 (2214291)
CPU time	13579.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.2510872	0.04173177699
b	0.3893326	0.01298673765
c	0.3776155	0.01259589726

Atom	Symbol	Charge
1	C	-0.369662
2	C	0.098379
3	C	-0.126527
4	C	-0.086005
5	C	-0.150578
6	C	0.047009
7	C	-0.138291
8	H	0.133193
9	C	0.146736
10	N	-0.074025
11	C	-0.204300
12	C	-0.334178
13	H	0.104652
14	H	0.149271
15	H	0.109587
16	H	0.157040
17	H	0.129437
18	C	-0.268480
19	C	-0.318457
20	H	0.116859
21	H	0.124465
22	H	0.126212
23	H	0.174529
24	H	0.144152
25	O	-0.385659
26	H	0.135749
27	H	0.100007
28	H	0.104176
29	H	0.112863
30	H	0.126482
31	H	0.115364

Atom	Symbol	Isotropic	Anisotropy
1	C*	23.8345	39.9713
2	C*	163.0646	227.3658
3	C*	151.1915	194.8168
4	C*	147.5847	205.9959
5	C*	145.1225	200.1594
6	C*	160.7919	198.8649
7	C*	152.3181	191.2480
8	H*	8.3524	10.7788
9	C*	191.4162	138.9162
10	N	111.8792	103.5018
11	C*	46.6066	44.8318
12	C*	14.3298	24.5244
13	H*	0.8707	8.8386
14	H*	1.9234	6.3448
15	H*	0.8078	11.5411
16	H*	4.1144	6.3015
17	H*	2.514	5.8730
18	C*	50.275	49.8057
19	C*	15.6029	27.0303
20	H*	0.477	11.7748
21	H*	1.1698	7.2161
22	H*	0.5834	7.0715
23	H*	4.0908	9.2392
24	H*	2.8863	7.1708
25	O	-171.8888	734.5517
26	H*	7.973	9.1958
27	H*	8.0300	6.1787
28	H*	8.0772	7.6806
29	H*	2.4355	8.5199
30	H*	2.6335	8.4827
31	H*	2.4808	7.5934
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN