WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=Chloroform)
Method	B3LYP
Stoichiometry	C15H13NO3
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-860.003145945 Hartree
Dipole Moment	10.3694 Debye
Server	class (239586)
CPU time	4179.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.0901661	0.06972043640
b	0.0989081	0.00329921909
c	0.0944960	0.00315204727

Atom	Symbol	Charge
1	C	-0.164860
2	O	-0.464255
3	C	0.271513
4	C	-0.313358
5	C	-0.436932
6	C	0.689929
7	C	-0.414853
8	C	-0.028111
9	H	0.108128
10	H	0.102635
11	C	0.069077
12	C	-0.016046
13	C	0.939370
14	C	-0.536079
15	C	-0.290847
16	C	0.644563
17	C	-0.500985
18	C	-0.575773
19	H	0.108428
20	H	0.141417
21	N	-0.045566
22	O	-0.194617
23	O	-0.191908
24	H	0.142677
25	H	0.110369
26	H	0.097665
27	H	0.099302
28	H	0.103112
29	H	0.105316
30	H	0.148408
31	H	0.146142
32	H	0.146142

Atom	Symbol	Isotropic	Anisotropy
1	C*	57.1610	75.8471
2	O	209.2554	94.4479
3	C*	169.5877	142.3210
4	C*	123.4969	149.0850
5	C*	130.6054	183.0291
6	C*	134.1310	183.7491
7	C*	140.0662	166.3386
8	C*	113.7652	157.6266
9	H*	7.0954	7.9279
10	H*	7.6966	7.5376
11	C*	141.6532	147.6153
12	C*	127.4377	127.0462
13	C*	153.1201	207.8659
14	C*	134.7220	158.3394
15	C*	131.7857	181.9432
16	C*	151.6336	109.0553
17	C*	130.6476	181.7479
18	C*	126.4533	176.7266
19	H*	8.2020	8.6560
20	H*	8.6827	6.3257
21	N	-146.9278	288.6634
22	O	-283.7397	676.7623
23	O	-284.3846	677.7466
24	H*	8.6383	5.9938
25	H*	7.5952	7.3485
26	H*	7.3811	9.2080
27	H*	7.8030	9.3822
28	H*	8.2242	8.3747
29	H*	7.3228	6.5595
30	H*	4.0979	7.8829
31	H*	3.8404	7.8897
32	H*	3.8404	7.8897
*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

ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET