WebMO Job Summary

124266: 21. Dimethyl formamide (DMF), NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry C3H7NO
Symmetry C1
Basis 6-311+G(2d,p)
RM062X Energy -248.476304544 Hartree
Dipole Moment 4.1584 Debye
Server batch (126705)
CPU time 255 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.0045370 0.30035902371
b 4.2176727 0.14068641780
c 2.9797586 0.09939404813

Partial Charges

Atom Symbol Charge
1 C -0.456403  
2 N 0.188519  
3 C -0.457090  
4 H 0.142708  
5 H 0.153057  
6 H 0.153061  
7 C 0.171052  
8 O -0.486253  
9 H 0.097757  
10 H 0.198403  
11 H 0.147604  
12 H 0.147586  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 30.7784 46.2801
2 N 133.7332 147.5750
3 C* 37.3114 57.2288
4 H* 3.2230 6.6643
5 H* 2.6661 8.8666
6 H* 2.6662 8.8668
7 C* 175.5817 98.1246
8 O -119.8050 672.3828
9 H* 8.3520 3.1976
10 H* 4.5324 6.3398
11 H* 2.0801 9.6017
12 H* 2.0798 9.6005
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

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