WebMO Job Summary

567428: 5. o,p-dinitro bromobenzene NMR (C6H3O4N2Br), NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry C6H3BrN2O4
Symmetry C1
Basis CC-pVTZ
RM062X Energy -3214.86610053 Hartree
Dipole Moment 3.9015 Debye
Server chem344 (2214267)
CPU time 5252.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.1158509 0.03722077958
b 0.3580463 0.01194313901
c 0.2757495 0.00919801325

Partial Charges

Atom Symbol Charge
1 C -0.130885  
2 C 0.104209  
3 C -0.021729  
4 C -0.090384  
5 C -0.097961  
6 C 0.055538  
7 N 0.358777  
8 O -0.273095  
9 O -0.267262  
10 H 0.166065  
11 H 0.152519  
12 Br 0.015465  
13 N 0.342923  
14 O -0.260186  
15 O -0.248696  
16 H 0.194703  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 142.1143 194.7476
2 C* 173.9761 130.1669
3 C* 161.8816 172.5808
4 C* 157.0891 180.6883
5 C* 146.5395 209.5044
6 C* 167.8394 124.0061
7 N -172.0811 345.4340
8 O -351.6604 827.5249
9 O -353.9374 830.5964
10 H* 9.3193 6.5622
11 H* 8.4417 10.9777
12 Br 2014.5422 1076.9260
13 N -179.8743 345.0435
14 O -392.2276 814.1051
15 O -408.0169 878.7178
16 H* 9.7943 6.4796
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

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