WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Method	B3LYP
Stoichiometry	C15H17NO2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-787.261613705 Hartree
Dipole Moment	4.4248 Debye
Server	class (33661)
CPU time	4331 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.2694293	0.04234360359
b	0.1546509	0.00515859875
c	0.1430868	0.00477286190

Atom	Symbol	Charge
1	C	-0.454273
2	C	0.496972
3	C	-0.291008
4	C	-0.259816
5	C	0.279046
6	C	-0.034789
7	C	-0.330070
8	H	0.069782
9	H	0.075456
10	N	-0.224750
11	C	-0.132613
12	C	0.800877
13	C	-0.112543
14	C	0.159071
15	C	0.039748
16	C	-0.386200
17	C	-0.463869
18	H	0.083635
19	H	0.081917
20	H	0.088700
21	O	-0.559665
22	C	-0.121435
23	H	0.140145
24	H	0.140427
25	H	0.140749
26	O	-0.522012
27	H	0.325490
28	H	0.105211
29	H	0.134917
30	H	0.221485
31	H	0.068129
32	H	0.073699
33	H	0.111266
34	H	0.129702
35	H	0.126618

Atom	Symbol	Isotropic	Anisotropy
1	C*	22.1921	40.6781
2	C*	132.1011	178.3714
3	C*	134.5569	167.7013
4	C*	120.3854	138.2790
5	C*	154.2698	171.5748
6	C*	113.0194	152.3063
7	C*	134.9485	157.5532
8	H*	7.2399	7.1259
9	H*	6.7140	9.4608
10	N	168.5044	90.5532
11	C*	50.2186	23.8785
12	C*	131.9155	163.6167
13	C*	152.3158	123.3389
14	C*	152.6346	120.2150
15	C*	111.4491	155.5475
16	C*	123.8529	168.3072
17	C*	128.6819	149.3605
18	H*	7.1329	7.2855
19	H*	6.9926	4.8306
20	H*	6.8851	7.1365
21	O	246.0435	86.2009
22	C*	56.3552	76.4876
23	H*	4.1128	8.5036
24	H*	3.8211	8.6554
25	H*	3.8001	8.8056
26	O	232.5566	110.9793
27	H*	5.3943	15.4012
28	H*	3.9818	6.4550
29	H*	4.4568	4.0111
30	H*	3.7865	10.3337
31	H*	6.8119	8.2179
32	H*	7.2515	7.0981
33	H*	1.9080	7.0289
34	H*	2.4791	8.4113
35	H*	2.4393	8.2154
*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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