WebMO Job Summary

567424: 5. Bromobenzene NMR (C6H5Br), NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry C6H5Br
Symmetry C2V
Basis CC-pVTZ
RM062X Energy -2805.86689539 Hartree
Dipole Moment 1.8477 Debye
Server chem344 (2214165)
CPU time 1046.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.7389554 0.19143094654
b 0.9982636 0.03329848945
c 0.8503494 0.02836460282

Partial Charges

Atom Symbol Charge
1 C -0.081609  
2 C -0.116776  
3 C 0.017054  
4 C -0.116776  
5 C -0.081609  
6 C -0.114133  
7 H 0.108100  
8 H 0.107113  
9 H 0.135814  
10 Br -0.100106  
11 H 0.135814  
12 H 0.107113  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 150.4424 209.6609
2 C* 153.1223 183.2152
3 C* 159.0758 147.3783
4 C* 153.1223 183.2152
5 C* 150.4424 209.6609
6 C* 147.2306 214.2212
7 H* 8.0646 5.6752
8 H* 8.0324 5.9978
9 H* 8.1425 10.4677
10 Br 2104.4371 1218.9168
11 H* 8.1425 10.4677
12 H* 8.0324 5.9978
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

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