WebMO Job Summary
225175: C3H7ON dimethyl formamide Cs, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
3
H
7
NO
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)
1
H NMR Spectrum
13
C 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)