WebMO Job Summary

324286: 1-bromo-2-chloro-3-fluorobenzene, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C6H3BrClF
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -3362.15383838 Hartree
Dipole Moment 3.1332 Debye
Server batch (332040)
CPU time 83.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.4856797 0.04955694049
b 0.6984067 0.02329633990
c 0.4750767 0.01584685296

Partial Charges

Atom Symbol Charge
1 C -0.146784  
2 C -0.125736  
3 C -0.172370  
4 C 0.352637  
5 C -0.157351  
6 C 0.076212  
7 Br -0.067940  
8 Cl 0.049218  
9 F -0.312305  
10 H 0.171756  
11 H 0.163238  
12 H 0.169424  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 130.5691 143.3725
2 C* 126.5493 161.4644
3 C* 118.8137 141.9903
4 C* 172.1051 82.3263
5 C* 134.8344 91.2666
6 C* 143.6359 97.2758
7 Br 2087.5249 1135.6769
8 Cl 694.2318 362.3524
9 F 224.9735 176.9375
10 H* 7.1013 4.3209
11 H* 7.4025 4.2071
12 H* 7.4324 8.7561
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR