WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry	C20H24N2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-886.338479206 Hartree
Dipole Moment	0.0678 Debye
Server	batch (127001)
CPU time	15041.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.8166348	0.02724000482
b	0.0927800	0.00309480768
c	0.0902181	0.00300935189

Atom	Symbol	Charge
1	C	-0.529361
2	C	0.508248
3	C	-0.096572
4	C	0.381375
5	C	-0.630759
6	C	0.682614
7	C	-0.532221
8	H	0.074756
9	C	-0.422509
10	H	0.118591
11	H	0.124085
12	H	0.139518
13	H	0.073421
14	C	-0.532087
15	H	0.142005
16	H	0.137188
17	H	0.123479
18	N	-0.141594
19	C	-0.115388
20	C	-0.114388
21	N	-0.141781
22	C	-0.086467
23	C	0.546448
24	C	-0.442076
25	C	0.611044
26	C	-0.708572
27	C	0.384954
28	C	-0.531736
29	H	0.137285
30	H	0.123455
31	H	0.142138
32	H	0.073182
33	C	-0.416869
34	H	0.128235
35	H	0.139310
36	H	0.116045
37	H	0.074773
38	C	-0.529567
39	H	0.145365
40	H	0.132749
41	H	0.112882
42	H	0.103913
43	H	0.103874
44	H	0.145384
45	H	0.132828
46	H	0.112801

Atom	Symbol	Isotropic	Anisotropy
1	C*	21.7048	29.1430
2	C*	139.8990	178.4968
3	C*	155.2487	144.4854
4	C*	130.7501	162.0795
5	C*	134.6303	131.6347
6	C*	141.4325	192.0982
7	C*	133.9768	135.7324
8	H*	7.2566	8.7100
9	C*	23.0921	41.5955
10	H*	2.1042	7.0987
11	H*	2.2994	7.5603
12	H*	2.6727	8.3293
13	H*	7.1931	8.9447
14	C*	21.2551	27.0182
15	H*	2.5983	8.1569
16	H*	2.2226	6.6939
17	H*	2.0817	7.8070
18	N	-153.6901	520.0883
19	C*	169.3328	135.5245
20	C*	169.3185	135.4815
21	N	-153.5947	520.0633
22	C*	155.1930	144.4830
23	C*	140.0776	178.1340
24	C*	134.0405	137.7532
25	C*	141.4601	192.0174
26	C*	134.7060	129.6090
27	C*	130.6515	161.8386
28	C*	21.2127	26.9972
29	H*	2.2180	6.6975
30	H*	2.0810	7.8169
31	H*	2.5888	8.1557
32	H*	7.1930	8.8787
33	C*	23.0034	41.5071
34	H*	2.4518	7.8392
35	H*	2.6662	8.2793
36	H*	1.9927	6.9926
37	H*	7.2537	8.7775
38	C*	21.7153	29.1440
39	H*	2.7084	7.0236
40	H*	2.0716	7.9521
41	H*	1.9507	7.6614
42	H*	8.3761	7.7319
43	H*	8.3815	7.7284
44	H*	2.7061	7.0230
45	H*	2.0636	7.9623
46	H*	1.9562	7.6567
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986