WebMO Job Summary

261995: C12H12O2 1,5-dimethoxynaphthalene, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C12H12O2
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -615.118627188 Hartree
Dipole Moment 0.0000 Debye
Server class (262940)
CPU time 1967.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.4724957 0.04911716959
b 0.4749192 0.01584159932
c 0.3607483 0.01203326803

Partial Charges

Atom Symbol Charge
1 C -0.143601  
2 O -0.492959  
3 C 0.695789  
4 C -0.270522  
5 C -0.284712  
6 C -0.265477  
7 C 0.085575  
8 C 0.085575  
9 C -0.265477  
10 C -0.284712  
11 C -0.270522  
12 C 0.695789  
13 O -0.492959  
14 C -0.143601  
15 H 0.138274  
16 H 0.135091  
17 H 0.135091  
18 H 0.086620  
19 H 0.079301  
20 H 0.101531  
21 H 0.101531  
22 H 0.079301  
23 H 0.086620  
24 H 0.138274  
25 H 0.135091  
26 H 0.135091  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 56.0532 73.9574
2 O 223.3591 103.2692
3 C* 162.9208 131.7425
4 C* 106.5273 149.9236
5 C* 129.3337 175.4945
6 C* 119.3400 172.4198
7 C* 132.5367 185.1468
8 C* 132.5367 185.1468
9 C* 119.3400 172.4198
10 C* 129.3337 175.4945
11 C* 106.5273 149.9236
12 C* 162.9208 131.7425
13 O 223.3591 103.2692
14 C* 56.0532 73.9574
15 H* 4.2253 8.3733
16 H* 3.8637 8.5351
17 H* 3.8637 8.5351
18 H* 6.9068 8.2353
19 H* 7.6154 5.9804
20 H* 8.1872 9.9435
21 H* 8.1872 9.9435
22 H* 7.6154 5.9804
23 H* 6.9068 8.2353
24 H* 4.2253 8.3733
25 H* 3.8637 8.5351
26 H* 3.8637 8.5351
*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

KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR