WebMO Job Summary

262425: C7H5O3N 3-nitrobenzaldehyde isomer 2, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C7H5NO3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -550.244890983 Hartree
Dipole Moment 2.2907 Debye
Server class (263370)
CPU time 804.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.5499041 0.08505564540
b 0.6887318 0.02297361997
c 0.5422654 0.01808802675

Partial Charges

Atom Symbol Charge
1 C 0.464072  
2 C -0.140248  
3 C -0.265627  
4 C -0.208742  
5 C 0.748504  
6 C -0.648672  
7 H 0.147013  
8 C 0.145772  
9 O -0.391779  
10 H 0.095415  
11 H 0.135621  
12 H 0.106547  
13 H 0.147100  
14 N -0.052713  
15 O -0.140158  
16 O -0.142103  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 155.9653 111.2903
2 C* 135.0595 189.2351
3 C* 134.1174 185.6958
4 C* 138.2768 207.6761
5 C* 143.0919 177.5704
6 C* 134.6048 189.3895
7 H* 9.0399 5.3087
8 C* 195.2076 135.3618
9 O -323.5482 1048.6924
10 H* 10.5841 2.8987
11 H* 8.7155 6.4212
12 H* 7.8361 5.5896
13 H* 8.9720 6.0948
14 N -141.8016 276.3848
15 O -308.1347 727.7714
16 O -309.3056 729.1329
*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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