WebMO Job Summary

262471: C20H24N2 dimine glyoxal mesitylamine (MeOH) C2, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C20H24N2
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -886.33847242 Hartree
Dipole Moment 0.0604 Debye
Server class (263416)
CPU time 6021.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.8174518 0.02726725700
b 0.0926503 0.00309048135
c 0.0903071 0.00301232061

Partial Charges

Atom Symbol Charge
1 C -0.418229  
2 C 0.634306  
3 C -0.463838  
4 C 0.534350  
5 C -0.087127  
6 C 0.383622  
7 C -0.690044  
8 H 0.073267  
9 C -0.534427  
10 H 0.123360  
11 H 0.137495  
12 H 0.142035  
13 N -0.141135  
14 C -0.117186  
15 C -0.117186  
16 N -0.141135  
17 C -0.087127  
18 C 0.534350  
19 C -0.463838  
20 C 0.634306  
21 C -0.690044  
22 C 0.383622  
23 C -0.534427  
24 H 0.137495  
25 H 0.142035  
26 H 0.123360  
27 H 0.073267  
28 C -0.418229  
29 H 0.116727  
30 H 0.139503  
31 H 0.126928  
32 H 0.074781  
33 C -0.529163  
34 H 0.112839  
35 H 0.132818  
36 H 0.145395  
37 H 0.103723  
38 H 0.103723  
39 C -0.529163  
40 H 0.145395  
41 H 0.112839  
42 H 0.132818  
43 H 0.074781  
44 H 0.116727  
45 H 0.139503  
46 H 0.126928  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 22.8977 41.1980
2 C* 141.9274 190.6211
3 C* 133.4971 136.8419
4 C* 140.1004 179.5347
5 C* 155.4624 144.8943
6 C* 130.3633 163.1889
7 C* 134.7496 130.3209
8 H* 7.1714 8.8510
9 C* 21.1362 26.5988
10 H* 2.0254 7.7680
11 H* 2.2201 6.7073
12 H* 2.6176 8.1717
13 N -152.5455 520.0823
14 C* 169.1078 135.3256
15 C* 169.1078 135.3256
16 N -152.5455 520.0823
17 C* 155.4624 144.8943
18 C* 140.1004 179.5347
19 C* 133.4971 136.8419
20 C* 141.9274 190.6211
21 C* 134.7496 130.3209
22 C* 130.3633 163.1889
23 C* 21.1362 26.5988
24 H* 2.2201 6.7073
25 H* 2.6176 8.1717
26 H* 2.0254 7.7680
27 H* 7.1714 8.8510
28 C* 22.8977 41.1980
29 H* 2.0267 7.1057
30 H* 2.5803 8.3933
31 H* 2.4006 7.7428
32 H* 7.1812 8.6264
33 C* 21.6134 28.7967
34 H* 1.9145 7.5489
35 H* 2.0719 8.0568
36 H* 2.7501 7.0750
37 H* 8.3979 7.8025
38 H* 8.3979 7.8025
39 C* 21.6134 28.7967
40 H* 2.7501 7.0750
41 H* 1.9145 7.5489
42 H* 2.0719 8.0568
43 H* 7.1812 8.6264
44 H* 2.0267 7.1057
45 H* 2.5803 8.3933
46 H* 2.4006 7.7428
*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

Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir