WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry	C12H17NO
Symmetry	C1
Basis	CC-pVTZ
RM062X Energy	-597.458844261 Hartree
Dipole Moment	3.7861 Debye
Server	chem344 (2214290)
CPU time	13354.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.1296774	0.03768198198
b	0.4050685	0.01351163077
c	0.3986153	0.01329637519

Atom	Symbol	Charge
1	C	-0.372294
2	C	0.094702
3	C	-0.127171
4	C	-0.077149
5	C	-0.131910
6	C	0.047734
7	C	-0.165690
8	H	0.141059
9	C	0.140270
10	N	-0.068400
11	C	-0.208344
12	C	-0.330685
13	H	0.104447
14	H	0.148016
15	H	0.110133
16	H	0.157889
17	H	0.130356
18	C	-0.268151
19	C	-0.317891
20	H	0.116315
21	H	0.124201
22	H	0.126922
23	H	0.174720
24	H	0.143753
25	O	-0.384234
26	H	0.130520
27	H	0.101019
28	H	0.104875
29	H	0.132801
30	H	0.105383
31	H	0.116803

Atom	Symbol	Isotropic	Anisotropy
1	C*	24.5246	41.3453
2	C*	159.0287	226.4713
3	C*	151.1255	195.6696
4	C*	150.1191	212.6064
5	C*	147.8346	209.6626
6	C*	161.2907	200.7093
7	C*	148.6411	179.6968
8	H*	7.9325	11.2115
9	C*	190.8861	139.0800
10	N	111.1073	104.7509
11	C*	46.4107	45.6224
12	C*	14.0582	24.0817
13	H*	0.8986	8.5491
14	H*	1.8674	6.4537
15	H*	0.8124	11.6739
16	H*	4.204	6.5552
17	H*	2.4614	6.0519
18	C*	49.675	48.1196
19	C*	15.4979	27.3346
20	H*	0.4546	11.7889
21	H*	1.1106	7.4256
22	H*	0.6112	6.8942
23	H*	3.9663	9.6737
24	H*	2.8333	6.9521
25	O	-168.0536	729.1521
26	H*	8.2003	8.3296
27	H*	8.1526	5.9522
28	H*	8.0946	7.7770
29	H*	2.6554	9.0315
30	H*	2.2263	7.1368
31	H*	2.5056	8.3591
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751