WebMO Job Summary
124266: 21. Dimethyl formamide (DMF), NMR - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
3
H
7
NO
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)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH.