WebMO Job Summary

567427: 5. o,o-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 -3214.85445613 Hartree
Dipole Moment 4.0864 Debye
Server chem344 (2214168)
CPU time 5718.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.8639808 0.02881929738
b 0.5751712 0.01918564609
c 0.3668580 0.01223706568

Partial Charges

Atom Symbol Charge
1 C -0.032348  
2 C 0.097737  
3 C -0.101644  
4 C -0.097739  
5 C -0.101660  
6 C 0.097747  
7 N 0.330233  
8 O -0.240910  
9 O -0.260595  
10 H 0.150828  
11 H 0.128600  
12 H 0.150822  
13 N 0.330168  
14 O -0.240884  
15 O -0.260559  
16 Br 0.050205  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 145.6534 161.0863
2 C* 176.8689 132.6517
3 C* 149.3493 200.2927
4 C* 147.7023 213.9014
5 C* 149.3491 200.2992
6 C* 176.8575 132.6549
7 N -184.2744 351.0215
8 O -424.6345 894.9178
9 O -401.6322 818.1935
10 H* 8.638 6.4726
11 H* 8.2348 5.2909
12 H* 8.637 6.4732
13 N -184.2934 351.0521
14 O -424.6971 894.9446
15 O -401.6978 818.2548
16 Br 2114.2472 881.0305
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

THE HURRIEDER I GO, THE BEHINDER I GET.