WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry	C14H14O2
Symmetry	C2
Basis	6-311+G(2d,p)
RM062X Energy	-692.26320192 Hartree
Dipole Moment	0.7886 Debye
Server	batch (252308)
CPU time	3771.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.4385855	0.08134245659
b	0.1913445	0.00638256550
c	0.1807090	0.00602780341

Atom	Symbol	Charge
1	C	-0.282986
2	O	-0.295100
3	C	-0.147301
4	C	-0.184787
5	C	-0.437732
6	C	1.021112
7	C	-0.822160
8	C	0.147145
9	H	0.123735
10	H	0.131262
11	C	1.021112
12	C	-0.822160
13	C	0.147145
14	C	-0.147301
15	C	-0.184787
16	C	-0.437732
17	H	0.132666
18	H	0.128720
19	O	-0.295100
20	C	-0.282986
21	H	0.165116
22	H	0.160189
23	H	0.160121
24	H	0.123735
25	H	0.131262
26	H	0.132666
27	H	0.128720
28	H	0.165116
29	H	0.160189
30	H	0.160121

Atom	Symbol	Isotropic	Anisotropy
1	C*	55.2691	70.6209
2	O	229.0663	84.3578
3	C*	178.9939	160.8264
4	C*	136.6518	172.2780
5	C*	149.0359	193.7532
6	C*	155.2940	207.7385
7	C*	147.9916	194.3505
8	C*	125.7417	179.6643
9	H*	7.5327	8.9888
10	H*	8.3334	10.0732
11	C*	155.2940	207.7385
12	C*	147.9916	194.3505
13	C*	125.7417	179.6643
14	C*	178.9939	160.8264
15	C*	136.6518	172.2780
16	C*	149.0359	193.7532
17	H*	8.3113	9.5799
18	H*	7.8566	7.3205
19	O	229.0663	84.3578
20	C*	55.2691	70.6209
21	H*	4.1232	8.4295
22	H*	3.6180	8.2259
23	H*	3.5854	7.8798
24	H*	7.5327	8.9888
25	H*	8.3334	10.0732
26	H*	8.3113	9.5799
27	H*	7.8566	7.3205
28	H*	4.1232	8.4295
29	H*	3.6180	8.2259
30	H*	3.5854	7.8798
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

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