WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR
Method	B3LYP
Stoichiometry	C11H12O3
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-652.248610901 Hartree
Dipole Moment	6.7223 Debye
Server	class (262972)
CPU time	1768.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.9531820	0.06515113866
b	0.2625581	0.00875799551
c	0.2321201	0.00774269311

Atom	Symbol	Charge
1	C	-0.133214
2	O	-0.560893
3	C	0.472709
4	C	-0.053570
5	C	0.023820
6	C	0.765947
7	C	-0.761014
8	C	-0.250553
9	H	0.089224
10	H	0.080075
11	C	-0.045458
12	C	-0.017131
13	C	0.462342
14	C	-0.566625
15	H	0.143790
16	H	0.133977
17	H	0.133977
18	O	-0.486745
19	H	0.074293
20	H	0.128923
21	H	0.104357
22	O	-0.470185
23	H	0.307287
24	H	0.142959
25	H	0.140853
26	H	0.140853

Atom	Symbol	Isotropic	Anisotropy
1	C*	56.5435	76.1612
2	O	237.9350	100.9807
3	C*	154.4708	121.5653
4	C*	154.0075	129.2594
5	C*	125.4682	135.0012
6	C*	135.0271	182.8229
7	C*	120.5823	165.4437
8	C*	112.3304	154.6607
9	H*	6.8694	7.8571
10	H*	7.6006	7.7909
11	C*	149.7050	168.3315
12	C*	123.5941	123.9535
13	C*	199.9857	172.8534
14	C*	32.5873	54.8183
15	H*	1.9631	6.0317
16	H*	2.3099	4.1379
17	H*	2.3099	4.1379
18	O	-268.3028	944.1998
19	H*	6.9292	9.8302
20	H*	7.9812	7.6519
21	H*	7.3084	7.1303
22	O	228.0417	95.2767
23	H*	5.0930	12.8137
24	H*	4.1012	8.1268
25	H*	3.8037	8.2646
26	H*	3.8037	8.2646
*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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