WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Method	B3LYP
Stoichiometry	C15H14O
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-655.459123345 Hartree
Dipole Moment	4.0132 Debye
Server	class (200140)
CPU time	2991.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.2342677	0.07452714838
b	0.2019857	0.00673751773
c	0.1887690	0.00629665607

Atom	Symbol	Charge
1	C	-0.498823
2	C	0.645757
3	C	-0.439649
4	C	-0.516706
5	C	1.088123
6	C	0.760605
7	C	-0.413647
8	C	-0.128509
9	C	0.857991
10	C	-0.756313
11	C	-0.646684
12	H	0.091437
13	H	0.093829
14	C	0.390081
15	O	-0.469036
16	C	-0.511152
17	H	0.140573
18	H	0.150044
19	H	0.140692
20	H	0.125330
21	H	0.093500
22	C	-0.552734
23	C	-0.381767
24	H	0.081059
25	H	0.090817
26	H	0.093087
27	H	0.081726
28	H	0.123690
29	H	0.142799
30	H	0.123879

Atom	Symbol	Isotropic	Anisotropy
1	C*	22.9292	40.2447
2	C*	145.2670	199.9690
3	C*	134.6137	164.2951
4	C*	133.0538	169.2636
5	C*	145.7398	189.4506
6	C*	154.2908	199.8439
7	C*	132.8369	168.6360
8	C*	134.8196	197.8372
9	C*	140.3710	172.4878
10	C*	135.0295	179.2512
11	C*	131.6554	166.5579
12	H*	7.7841	9.2473
13	H*	8.1387	8.7131
14	C*	201.6476	166.2891
15	O	-294.9395	964.7825
16	C*	27.7891	44.2539
17	H*	2.7779	4.2835
18	H*	2.1918	6.2949
19	H*	2.7789	4.5287
20	H*	8.6829	7.3047
21	H*	7.8635	9.0992
22	C*	132.8999	168.7674
23	C*	134.5479	163.9720
24	H*	7.5469	7.4074
25	H*	7.7707	8.6798
26	H*	7.7772	8.7017
27	H*	7.5650	7.3747
28	H*	2.3292	7.4604
29	H*	2.6937	8.3814
30	H*	2.3115	7.4157
*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

"WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL