WebMO Job Summary

262465: C7H6O benzadehyde, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C7H6O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -345.678048436 Hartree
Dipole Moment 3.5409 Debye
Server class (263410)
CPU time 382.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.2726627 0.17587709628
b 1.5653936 0.05221590998
c 1.2070378 0.04026244716

Partial Charges

Atom Symbol Charge
1 C -0.114316  
2 C -0.030606  
3 C -0.149040  
4 C -0.485826  
5 C 0.725878  
6 C -0.155971  
7 H 0.122927  
8 C 0.038656  
9 O -0.402822  
10 H 0.080479  
11 H 0.093646  
12 H 0.091203  
13 H 0.092830  
14 H 0.092960  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 133.8795 186.9112
2 C* 139.5010 191.7135
3 C* 133.4571 185.5587
4 C* 139.5846 191.9359
5 C* 142.8160 185.3417
6 C* 132.5637 199.6937
7 H* 8.4800 6.1333
8 C* 196.4446 134.6899
9 O -308.3034 1025.0861
10 H* 10.5102 2.8123
11 H* 7.9321 4.9864
12 H* 7.7800 5.4406
13 H* 7.8591 5.7496
14 H* 7.7623 5.5405
*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

Quote

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