WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry	C7H5ClO
Symmetry	CS
Basis	6-311+G(2d,p)
RM062X Energy	-805.129446869 Hartree
Dipole Moment	2.1355 Debye
Server	batch (126702)
CPU time	936.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.1076960	0.17037439948
b	0.6950567	0.02318459592
c	0.6118024	0.02040753140

Atom	Symbol	Charge
1	C	-0.571809
2	C	1.134243
3	C	-0.631373
4	C	-0.720211
5	C	0.536189
6	C	-0.077583
7	H	0.167146
8	C	-0.057991
9	O	-0.367284
10	H	0.118974
11	H	0.142357
12	H	0.160657
13	Cl	0.005091
14	H	0.161593

Atom	Symbol	Isotropic	Anisotropy
1	C*	149.8255	185.1331
2	C*	168.4284	157.4943
3	C*	149.2088	182.2060
4	C*	154.4174	214.3695
5	C*	156.1238	205.8776
6	C*	148.7068	221.5308
7	H*	8.9244	6.7237
8	C*	211.0665	164.7707
9	O	-427.3763	1219.2749
10	H*	10.8994	3.3254
11	H*	8.5412	5.6142
12	H*	8.1716	8.8118
13	Cl	665.3231	442.8160
14	H*	8.3538	9.2897
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

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