WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry	C10H14O
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-464.863938413 Hartree
Dipole Moment	2.0090 Debye
Server	batch (413708)
CPU time	1770.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.0273552	0.10098169981
b	0.5369987	0.01791234855
c	0.4736925	0.01580068102

Atom	Symbol	Charge
1	C	-0.436480
2	C	-0.479717
3	H	0.121229
4	H	0.123208
5	H	0.125050
6	C	0.931532
7	C	-0.928030
8	C	-0.000833
9	C	0.962707
10	C	-0.819303
11	C	0.064619
12	H	0.078418
13	H	0.089737
14	C	-0.211085
15	C	-0.413733
16	H	0.137037
17	H	0.128506
18	H	0.119256
19	O	-0.371609
20	H	0.236587
21	H	0.100836
22	H	0.098732
23	H	0.088955
24	H	0.125178
25	H	0.129202

Atom	Symbol	Isotropic	Anisotropy
1	C*	30.7724	28.6322
2	C*	12.4907	14.0182
3	H*	1.2026	9.8212
4	H*	1.4232	8.0248
5	H*	1.3077	7.8159
6	C*	148.9549	200.0926
7	C*	129.3224	179.9071
8	C*	136.5486	180.3839
9	C*	148.9807	192.9238
10	C*	127.8326	174.9526
11	C*	133.4508	164.3484
12	H*	7.4074	8.1015
13	H*	7.4535	9.7800
14	C*	74.5112	41.4214
15	C*	22.7015	29.1075
16	H*	1.6414	8.1481
17	H*	1.6048	8.6019
18	H*	1.3337	5.9269
19	O	228.4446	46.4463
20	H*	0.0822	11.2482
21	H*	4.9612	4.1108
22	H*	8.0005	9.0732
23	H*	7.5183	9.9410
24	H*	2.9828	7.2125
25	H*	3.0504	7.1673
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

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