WebMO Job Summary

262249: C7H5O4N m-nitrobenzoic acid 1, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C7H5NO4
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -625.526035513 Hartree
Dipole Moment 2.8108 Debye
Server class (263194)
CPU time 1007.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.8956915 0.06323346200
b 0.6029446 0.02011206700
c 0.4574483 0.01525883283

Partial Charges

Atom Symbol Charge
1 C -0.040956  
2 C 0.766748  
3 C -0.579073  
4 C 0.345564  
5 C -0.457400  
6 C -0.306827  
7 H 0.105216  
8 H 0.138251  
9 C 0.667445  
10 O -0.426897  
11 H 0.316781  
12 O -0.497050  
13 H 0.170024  
14 N -0.073408  
15 O -0.142468  
16 O -0.131866  
17 H 0.145917  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 134.1598 190.6453
2 C* 155.3678 110.1499
3 C* 131.7382 186.8405
4 C* 135.3929 159.3570
5 C* 143.2555 205.0111
6 C* 133.4563 184.3756
7 H* 7.7797 5.4841
8 H* 8.8907 7.9439
9 C* 170.8391 84.1284
10 O 126.5897 181.7054
11 H* 6.0639 10.2038
12 O -76.0587 538.9225
13 H* 9.4988 8.1691
14 N -142.1082 276.7404
15 O -308.3256 725.1809
16 O -309.6056 730.3091
17 H* 8.9614 5.8726
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field MHz
Proton-proton coupling Hz

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