WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Method	B3LYP
Stoichiometry	C15H15NO2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-786.046718916 Hartree
Dipole Moment	3.7597 Debye
Server	class (33684)
CPU time	3530.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.4484841	0.04831622882
b	0.1477786	0.00492936350
c	0.1365049	0.00455331335

Atom	Symbol	Charge
1	C	-0.487105
2	C	0.718761
3	C	-0.402018
4	C	0.358764
5	C	-0.090152
6	C	-0.130480
7	C	-0.636357
8	H	0.076721
9	H	0.085484
10	N	-0.163593
11	C	0.133051
12	C	0.772665
13	C	-0.347661
14	C	0.213220
15	C	0.144567
16	C	-0.519443
17	C	-0.203196
18	H	0.120790
19	H	0.083686
20	H	0.090225
21	O	-0.565650
22	C	-0.135706
23	H	0.140622
24	H	0.140781
25	H	0.141019
26	O	-0.511468
27	H	0.321937
28	H	0.101227
29	H	0.089231
30	H	0.078850
31	H	0.115249
32	H	0.128405
33	H	0.137575

Atom	Symbol	Isotropic	Anisotropy
1	C*	22.7013	40.3035
2	C*	141.7539	193.9334
3	C*	134.1902	167.3246
4	C*	131.5837	161.5648
5	C*	158.7439	168.9062
6	C*	120.8533	153.7767
7	C*	134.5951	157.1889
8	H*	7.3623	7.2985
9	H*	7.2302	7.2463
10	N	-102.0955	472.5368
11	C*	158.4281	146.4985
12	C*	129.4506	157.3551
13	C*	154.9321	128.3134
14	C*	152.7105	119.4777
15	C*	113.6691	156.8918
16	C*	123.3074	167.7561
17	C*	125.1641	179.1204
18	H*	8.3206	7.4686
19	H*	7.0427	5.1613
20	H*	6.8931	7.4588
21	O	246.1629	87.2686
22	C*	56.4637	76.2175
23	H*	3.8075	8.4883
24	H*	3.7984	8.5274
25	H*	4.1227	8.3341
26	O	232.1730	124.8320
27	H*	5.5445	14.1630
28	H*	9.3039	9.9731
29	H*	7.5650	6.7877
30	H*	7.4619	7.1775
31	H*	2.0621	7.0198
32	H*	2.4865	7.7602
33	H*	2.6324	8.2888
*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

HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.