WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR
Method	B3LYP
Stoichiometry	C12H12O2
Symmetry	C2H
Basis	6-311+G(2d,p)
RB3LYP Energy	-615.118627188 Hartree
Dipole Moment	0.0000 Debye
Server	class (262940)
CPU time	1967.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.4724957	0.04911716959
b	0.4749192	0.01584159932
c	0.3607483	0.01203326803

Atom	Symbol	Charge
1	C	-0.143601
2	O	-0.492959
3	C	0.695789
4	C	-0.270522
5	C	-0.284712
6	C	-0.265477
7	C	0.085575
8	C	0.085575
9	C	-0.265477
10	C	-0.284712
11	C	-0.270522
12	C	0.695789
13	O	-0.492959
14	C	-0.143601
15	H	0.138274
16	H	0.135091
17	H	0.135091
18	H	0.086620
19	H	0.079301
20	H	0.101531
21	H	0.101531
22	H	0.079301
23	H	0.086620
24	H	0.138274
25	H	0.135091
26	H	0.135091

Atom	Symbol	Isotropic	Anisotropy
1	C*	56.0532	73.9574
2	O	223.3591	103.2692
3	C*	162.9208	131.7425
4	C*	106.5273	149.9236
5	C*	129.3337	175.4945
6	C*	119.3400	172.4198
7	C*	132.5367	185.1468
8	C*	132.5367	185.1468
9	C*	119.3400	172.4198
10	C*	129.3337	175.4945
11	C*	106.5273	149.9236
12	C*	162.9208	131.7425
13	O	223.3591	103.2692
14	C*	56.0532	73.9574
15	H*	4.2253	8.3733
16	H*	3.8637	8.5351
17	H*	3.8637	8.5351
18	H*	6.9068	8.2353
19	H*	7.6154	5.9804
20	H*	8.1872	9.9435
21	H*	8.1872	9.9435
22	H*	7.6154	5.9804
23	H*	6.9068	8.2353
24	H*	4.2253	8.3733
25	H*	3.8637	8.5351
26	H*	3.8637	8.5351
*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

KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR