WebMO Job Summary

324288: 1-Bromo-3-chlorobenzene, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C6H4BrCl
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -3262.94295804 Hartree
Dipole Moment 1.6776 Debye
Server batch (332042)
CPU time 70.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.4809782 0.08275652485
b 0.5438074 0.01813946233
c 0.4460396 0.01487827956

Partial Charges

Atom Symbol Charge
1 C -0.120063  
2 C -0.154774  
3 C 0.083894  
4 C -0.157768  
5 C -0.061173  
6 C -0.136600  
7 H 0.161174  
8 Cl -0.001924  
9 H 0.175197  
10 Br -0.103722  
11 H 0.160078  
12 H 0.155680  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 128.5466 161.9669
2 C* 130.8818 147.6213
3 C* 142.1125 114.2501
4 C* 132.8895 125.2060
5 C* 143.2779 111.0823
6 C* 128.2773 148.5218
7 H* 7.1821 6.6783
8 Cl 710.9261 456.5098
9 H* 7.2309 10.9153
10 Br 2149.2460 1172.2286
11 H* 7.2566 8.3963
12 H* 7.4458 4.4739
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

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