WebMO Job Summary

2677: azulene nmr 2, NMR - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR=Mixed Geom=Connectivity
Stoichiometry C10H8
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -385.945593053 Hartree
Dipole Moment 1.0349 Debye
Server pauling.cs.moravian.edu (12532)
CPU time 63568.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.8625715 0.09548510723
b 1.2590099 0.04199604981
c 0.8744231 0.02916761502

Partial Charges

Atom Symbol Charge
1 C 0.026914  
2 C -0.122980  
3 C -0.303894  
4 C 0.343336  
5 C -0.183916  
6 C -0.190149  
7 C -0.183916  
8 C 0.343336  
9 C -0.303894  
10 C -0.122980  
11 H 0.084973  
12 H 0.092833  
13 H 0.082288  
14 H 0.088730  
15 H 0.082288  
16 H 0.092833  
17 H 0.084973  
18 H 0.089223  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 142.8967 179.9936
2 C* 126.3223 156.1721
3 C* 142.3345 166.9075
4 C* 146.6734 176.7650
5 C* 121.9578 131.4431
6 C* 143.2914 179.3763
7 C* 121.9578 131.4431
8 C* 146.6734 176.7650
9 C* 142.3345 166.9075
10 C* 126.3223 156.1721
11 H* 7.4598 7.1265
12 H* 8.7357 9.3765
13 H* 7.8053 5.5779
14 H* 8.3694 5.0832
15 H* 7.8053 5.5779
16 H* 8.7357 9.3765
17 H* 7.4598 7.1265
18 H* 7.9464 7.5691
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951