WebMO Job Summary

262426: C7H5O3N 2-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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -550.236052214 Hartree
Dipole Moment 4.8690 Debye
Server class (263371)
CPU time 978.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.4070277 0.04693339217
b 1.2179774 0.04062735294
c 0.6683853 0.02229493378

Partial Charges

Atom Symbol Charge
1 C -0.054341  
2 C -0.192519  
3 C -0.044562  
4 C -0.511101  
5 C 1.312837  
6 C -0.585836  
7 N -0.014882  
8 O -0.158222  
9 O -0.131203  
10 C 0.148762  
11 O -0.372529  
12 H 0.122854  
13 H 0.133619  
14 H 0.104828  
15 H 0.104751  
16 H 0.137543  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 130.6426 177.3696
2 C* 137.8974 189.5429
3 C* 138.8304 194.0711
4 C* 135.5540 196.9508
5 C* 137.9724 174.5325
6 C* 160.2081 117.4812
7 N -147.6529 278.9728
8 O -362.8184 727.8361
9 O -330.0648 724.8671
10 C* 193.6775 158.3942
11 O -323.8809 1076.6320
12 H* 10.8555 4.5775
13 H* 8.4476 6.2801
14 H* 7.9451 5.7007
15 H* 7.8613 5.4897
16 H* 8.4484 5.7809
*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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