WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry	C15H14O
Symmetry	C1
Basis	6-311+G(2d,p)
RM062X Energy	-655.174588373 Hartree
Dipole Moment	3.7851 Debye
Server	batch (252304)
CPU time	6134 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.2387621	0.07467706543
b	0.2035779	0.00679062780
c	0.1904089	0.00635135724

Atom	Symbol	Charge
1	C	-0.682010
2	C	0.651261
3	C	-0.309947
4	C	-0.451521
5	C	1.003272
6	C	-0.574402
7	C	-0.574451
8	H	0.125734
9	H	0.134722
10	C	0.740869
11	C	-0.499609
12	C	-0.034080
13	C	0.735145
14	C	-0.707940
15	C	-0.674100
16	H	0.134398
17	H	0.137307
18	C	0.285122
19	C	-0.623312
20	H	0.186362
21	H	0.177865
22	H	0.177932
23	O	-0.425297
24	H	0.164867
25	H	0.136962
26	H	0.136039
27	H	0.129193
28	H	0.153939
29	H	0.164791
30	H	0.180891

Atom	Symbol	Isotropic	Anisotropy
1	C*	25.2941	43.8852
2	C*	158.3642	236.1432
3	C*	150.6496	194.7077
4	C*	148.4357	195.7714
5	C*	160.1880	215.3507
6	C*	148.4934	194.9772
7	C*	150.5316	185.4457
8	H*	8.3082	8.4626
9	H*	8.4038	9.8478
10	C*	171.1061	227.7823
11	C*	148.1676	195.2886
12	C*	148.4635	225.5682
13	C*	155.8573	197.2585
14	C*	149.1408	205.6725
15	C*	146.5781	192.2947
16	H*	8.5441	10.2286
17	H*	8.9276	9.4421
18	C*	217.9565	196.8473
19	C*	30.1368	46.8189
20	H*	2.5531	6.7120
21	H*	2.7356	4.1932
22	H*	2.7209	3.9447
23	O	-403.6224	1146.0703
24	H*	9.3707	8.0132
25	H*	8.5497	10.0430
26	H*	8.4291	9.6860
27	H*	8.2328	8.5819
28	H*	1.5305	6.4473
29	H*	2.4558	7.9221
30	H*	3.3942	8.6498
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER