WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry	C14H14
Symmetry	C1
Basis	6-311+G(2d,p)
RM062X Energy	-541.847022332 Hartree
Dipole Moment	0.0593 Debye
Server	batch (252305)
CPU time	4340.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.8067485	0.09362305239
b	0.3010526	0.01004203381
c	0.2787774	0.00929901312

Atom	Symbol	Charge
1	C	-0.652623
2	C	0.735509
3	C	-0.544015
4	C	-0.184107
5	C	0.681579
6	C	-0.314694
7	C	-0.738856
8	H	0.123863
9	H	0.131447
10	C	0.727504
11	C	-0.333644
12	C	-0.642854
13	C	0.840190
14	C	-0.683046
15	C	-0.251932
16	H	0.131275
17	H	0.125615
18	C	-0.654121
19	H	0.156116
20	H	0.156132
21	H	0.179101
22	H	0.125708
23	H	0.132249
24	H	0.131702
25	H	0.127125
26	H	0.152848
27	H	0.178378
28	H	0.163548

Atom	Symbol	Isotropic	Anisotropy
1	C*	24.8759	43.4946
2	C*	157.8320	229.2495
3	C*	149.7981	194.8335
4	C*	148.1193	193.2428
5	C*	161.8681	217.9322
6	C*	147.9097	192.8219
7	C*	149.4726	185.0302
8	H*	8.2175	8.2105
9	H*	8.3506	9.7888
10	C*	161.9007	217.8464
11	C*	148.0775	193.1268
12	C*	149.7991	189.9590
13	C*	157.3086	230.8922
14	C*	149.6532	189.1801
15	C*	148.0335	193.0028
16	H*	8.3903	9.7730
17	H*	8.2799	8.4604
18	C*	24.4870	42.6619
19	H*	1.9699	7.0871
20	H*	1.9658	7.1445
21	H*	3.1154	8.4365
22	H*	8.3085	8.5363
23	H*	8.3947	9.8385
24	H*	8.4027	9.8082
25	H*	8.2574	8.5922
26	H*	1.6725	6.7746
27	H*	3.1199	8.6383
28	H*	2.4220	7.7775
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce