WebMO Job Summary

Quantity	Value
Route	#N MP2/6-311+G(2d,p) NMR Geom=Connectivity
Method	MP2
Stoichiometry	C14H11NO3
Symmetry	C1
Basis	6-311+G(2d,p)
RHF Energy	-815.80256487 Hartree
MP2 Energy	-819.00478006947 Hartree
Dipole Moment	0.4294 Debye
Server	(0)
CPU time	1058882.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.0440964	0.03482730710
b	0.3095278	0.01032473605
c	0.2831415	0.00944458383

Atom	Symbol	Charge
1	C	0.117184
2	C	0.280875
3	O	-0.508160
4	N	0.101657
5	C	0.324511
6	O	-0.511873
7	C	-0.091026
8	H	0.127404
9	C	0.068758
10	H	0.135201
11	O	-0.367958
12	C	-0.046626
13	H	0.135499
14	C	-0.129062
15	H	0.133111
16	C	-0.093071
17	H	0.136641
18	C	-0.135023
19	C	0.456754
20	C	-0.372404
21	C	-0.067861
22	C	-0.205304
23	C	-0.170375
24	H	0.118110
25	H	0.104921
26	H	0.104540
27	H	0.103725
28	H	0.123678
29	H	0.126176

Atom	Symbol	Isotropic	Anisotropy
1	C*	49.9408	48.2758
2	C*	174.4919	86.5622
3	O	-68.4998	643.2798
4	N	59.5009	106.0777
5	C*	174.2514	88.3859
6	O	-68.3879	642.7923
7	C*	50.0013	49.7337
8	H*	3.4950	9.0044
9	C*	86.4620	67.2007
10	H*	5.4318	7.9275
11	O	170.8990	48.6455
12	C*	86.6526	67.0832
13	H*	5.4912	7.8294
14	C*	136.2943	164.1443
15	H*	6.7647	1.6873
16	C*	136.8404	165.9556
17	H*	6.5649	1.7860
18	C*	136.1617	132.1666
19	C*	128.0497	167.0858
20	C*	130.3751	178.0661
21	C*	129.2334	178.8264
22	C*	130.6249	178.5295
23	C*	129.4005	167.4403
24	H*	7.6884	9.2048
25	H*	7.8162	4.8884
26	H*	7.6899	4.1099
27	H*	7.7845	5.3615
28	H*	7.5528	9.5709
29	H*	3.4563	8.8138
*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

Make no judgements where you have no compassion. -- Anne McCaffrey