WebMO Job Summary

384980: C14H12O3N2 imine p-a o-n C1, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C14H12N2O3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -876.029377795 Hartree
Dipole Moment 4.4494 Debye
Server class (386563)
CPU time 5383.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.9761566 0.03256107931
b 0.1489909 0.00496980148
c 0.1306118 0.00435674069

Partial Charges

Atom Symbol Charge
1 C -0.146454  
2 O -0.438035  
3 C 0.317245  
4 C -0.437029  
5 C 0.138982  
6 C 0.282609  
7 C -0.331027  
8 C 0.034387  
9 H 0.087757  
10 H 0.091628  
11 N -0.172034  
12 C -0.544645  
13 C 1.489318  
14 C -0.262750  
15 C -0.313181  
16 C -0.128655  
17 C -0.329343  
18 C -0.185444  
19 H 0.132761  
20 H 0.097895  
21 H 0.097941  
22 H 0.130341  
23 N -0.023648  
24 O -0.133345  
25 O -0.163333  
26 H 0.100014  
27 H 0.104989  
28 H 0.095398  
29 H 0.138569  
30 H 0.134015  
31 H 0.135075  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 56.1554 73.9754
2 O 217.1118 83.4268
3 C* 167.7313 140.6605
4 C* 123.4823 148.1427
5 C* 122.8994 167.2513
6 C* 150.2881 155.6994
7 C* 135.4132 163.4801
8 C* 112.4027 156.0916
9 H* 6.9422 7.8227
10 H* 7.7179 6.9121
11 N -110.9565 503.7310
12 C* 156.3972 146.4253
13 C* 139.9948 180.5666
14 C* 159.0419 111.9766
15 C* 131.2016 175.0556
16 C* 133.8187 181.8189
17 C* 137.8500 190.3201
18 C* 134.3858 189.2403
19 H* 9.0412 8.2324
20 H* 7.8209 5.9057
21 H* 7.6188 5.0700
22 H* 8.3464 5.8229
23 N -151.7900 286.0385
24 O -336.2170 717.5860
25 O -353.8493 721.8533
26 H* 9.4163 8.6425
27 H* 7.7659 7.0663
28 H* 7.2638 6.6477
29 H* 4.0305 7.9074
30 H* 3.7249 7.8867
31 H* 3.7453 7.9265
*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

IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE