WebMO Job Summary

567408: 2. 4-fluoro-bromobenzene NMR (C6H4FBr), NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry C6H4BrF
Symmetry C2V
Basis CC-pVTZ
RM062X Energy -2905.11610194 Hartree
Dipole Moment 0.2798 Debye
Server chem344 (2213988)
CPU time 1174.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.7158492 0.19066020667
b 0.6239249 0.02081189447
c 0.5625217 0.01876370419

Partial Charges

Atom Symbol Charge
1 C 0.280966  
2 C -0.181673  
3 C -0.103637  
4 C 0.001328  
5 C -0.103637  
6 C -0.181673  
7 H 0.132558  
8 H 0.143773  
9 Br -0.093660  
10 H 0.143773  
11 H 0.132558  
12 F -0.170676  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C 4.5432 127.0875
2 C 53.3932 173.8458
3 C 33.9558 182.7570
4 C 37.2356 139.6092
5 C 33.9558 182.7570
6 C 53.3932 173.8458
7 H 24.1909 5.6102
8 H 23.7590 9.9852
9 Br 2116.7314 1219.9240
10 H 23.7590 9.9852
11 H 24.1909 5.6102
12 F 293.8915 117.6625
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON