WebMO Job Summary

124601: 1.Naphthalene, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry C10H8
Symmetry D2H
Basis 6-311+G(2d,p)
RB3LYP Energy -385.999679744 Hartree
Dipole Moment 0.0000 Debye
Server batch (127040)
CPU time 635 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.1371275 0.10464330961
b 1.2377586 0.04128718275
c 0.8875675 0.02960606501

Partial Charges

Atom Symbol Charge
1 C -0.166675  
2 C -0.166675  
3 C -0.151551  
4 C 0.298021  
5 C 0.298021  
6 C -0.151551  
7 H 0.085543  
8 C -0.151551  
9 C -0.166675  
10 C -0.166675  
11 C -0.151551  
12 H 0.085543  
13 H 0.083672  
14 H 0.083672  
15 H 0.085543  
16 H 0.085543  
17 H 0.083672  
18 H 0.083672  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 130.8467 179.9853
2 C* 130.8467 179.9853
3 C* 133.5754 161.7567
4 C* 140.9596 218.8899
5 C* 140.9596 218.8899
6 C* 133.5754 161.7567
7 H* 8.2274 7.6092
8 C* 133.5754 161.7567
9 C* 130.8467 179.9853
10 C* 130.8467 179.9853
11 C* 133.5754 161.7567
12 H* 8.2274 7.6092
13 H* 7.7778 5.8555
14 H* 7.7778 5.8555
15 H* 8.2274 7.6092
16 H* 8.2274 7.6092
17 H* 7.7778 5.8555
18 H* 7.7778 5.8555
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

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