WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry	C19H16
Symmetry	C3
Basis	6-311+G(2d,p)
RB3LYP Energy	-733.863963716 Hartree
Dipole Moment	0.0818 Debye
Server	batch (127039)
CPU time	7393.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.3864874	0.01289183199
b	0.3864874	0.01289183199
c	0.2264093	0.00755220133

Atom	Symbol	Charge
1	C	-0.190484
2	C	1.091577
3	C	-0.426373
4	C	-0.152208
5	C	-0.131363
6	C	-0.271466
7	C	-0.519149
8	H	0.114471
9	H	0.083080
10	H	0.082753
11	H	0.082492
12	H	0.084904
13	C	1.091577
14	C	-0.519149
15	C	-0.271466
16	C	-0.131363
17	C	-0.152208
18	C	-0.426373
19	H	0.084904
20	H	0.082492
21	H	0.082753
22	H	0.083080
23	H	0.114471
24	C	1.091577
25	C	-0.426373
26	C	-0.152208
27	C	-0.131363
28	C	-0.271466
29	C	-0.519149
30	H	0.114471
31	H	0.083080
32	H	0.082753
33	H	0.082492
34	H	0.084904
35	H	0.074331

Atom	Symbol	Isotropic	Anisotropy
1	C*	63.7249	6.7668
2	C*	152.2185	202.5932
3	C*	135.5357	168.2209
4	C*	133.0295	182.4963
5	C*	131.0190	181.9270
6	C*	133.1045	183.4006
7	C*	135.2220	187.8770
8	H*	6.9985	12.7425
9	H*	7.4425	6.1947
10	H*	7.4555	4.1544
11	H*	7.5462	5.1945
12	H*	7.6150	9.3853
13	C*	151.9562	203.4730
14	C*	135.3616	187.9763
15	C*	132.9662	183.4488
16	C*	131.0138	181.9802
17	C*	133.1751	182.6799
18	C*	135.6654	168.0375
19	H*	7.5958	9.5158
20	H*	7.5806	5.2039
21	H*	7.4658	4.0782
22	H*	7.5217	6.1461
23	H*	7.0577	12.3105
24	C*	150.4451	206.3439
25	C*	135.5293	168.0317
26	C*	132.9019	184.7063
27	C*	131.2896	181.8361
28	C*	132.2723	185.6000
29	C*	135.3612	186.6514
30	H*	6.9475	12.5128
31	H*	7.5063	6.2810
32	H*	7.4813	4.3885
33	H*	7.5236	5.3142
34	H*	7.6991	9.5179
35	H*	5.8705	4.2363
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

"ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING.