WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR
Method	B3LYP
Stoichiometry	C11H14O3
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-653.465727201 Hartree
Dipole Moment	4.3759 Debye
Server	class (386671)
CPU time	2391.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.9947764	0.06653857850
b	0.2682272	0.00894709633
c	0.2552331	0.00851365981

Atom	Symbol	Charge
1	C	-0.163556
2	O	-0.450545
3	C	0.269265
4	C	-0.028409
5	C	-0.395496
6	C	0.380067
7	C	-0.258755
8	C	-0.236437
9	H	0.090365
10	H	0.109694
11	C	0.315969
12	C	-0.327182
13	C	0.574419
14	C	-0.618751
15	H	0.148301
16	H	0.137533
17	H	0.146128
18	O	-0.471657
19	H	0.142850
20	H	0.122731
21	O	-0.425175
22	H	0.289957
23	H	0.089743
24	H	0.074882
25	H	0.084028
26	H	0.136102
27	H	0.132755
28	H	0.131174

Atom	Symbol	Isotropic	Anisotropy
1	C*	55.7356	73.3989
2	O	223.0730	71.9504
3	C*	166.7250	139.1438
4	C*	110.6244	155.6035
5	C*	130.7328	163.2321
6	C*	142.2375	182.1880
7	C*	132.3733	190.6927
8	C*	122.9086	149.7143
9	H*	7.2409	6.3931
10	H*	7.8790	9.6140
11	C*	76.4439	45.5310
12	C*	57.1996	60.8794
13	C*	220.4509	196.4872
14	C*	31.5885	57.9118
15	H*	1.9400	6.9131
16	H*	2.2457	3.9808
17	H*	2.1481	4.7655
18	O	-295.3548	946.6917
19	H*	2.4053	4.6177
20	H*	2.7301	7.5336
21	O	269.4324	31.1688
22	H*	3.8278	19.9334
23	H*	5.1318	5.7983
24	H*	7.1642	8.0251
25	H*	6.7645	7.7324
26	H*	3.9694	8.0738
27	H*	3.6721	8.0617
28	H*	3.6697	7.9394
*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

"A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG