WebMO Job Summary

225175: C3H7ON dimethyl formamide Cs, NMR - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C3H7NO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -248.595277764 Hartree
Dipole Moment 4.1846 Debye
Server class (226179)
CPU time 72.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.9165454 0.29742393986
b 4.1919559 0.13982859769
c 2.9575081 0.09865185134

Partial Charges

Atom Symbol Charge
1 C -0.306738  
2 N 0.027895  
3 C 0.243886  
4 O -0.493854  
5 H 0.066490  
6 C -0.294629  
7 H 0.122979  
8 H 0.122979  
9 H 0.113845  
10 H 0.114700  
11 H 0.167748  
12 H 0.114700  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 30.4499 45.5725
2 N 132.2582 128.5969
3 C* 164.2899 78.8804
4 O -70.4901 578.8354
5 H* 8.2975 2.7083
6 C* 36.7999 56.6062
7 H* 2.6472 8.6265
8 H* 2.6472 8.6265
9 H* 3.1787 6.2792
10 H* 2.0673 9.2308
11 H* 4.5001 5.8377
12 H* 2.0673 9.2308
*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

WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD)