WebMO Job Summary
324251: N,N-Diethylpropanamide, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
7
H
15
NO
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-405.660050693 Hartree
Dipole Moment
3.6777 Debye
Server
batch (332005)
CPU time
91 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.4954086
0.08323787118
b
1.0549363
0.03518888724
c
0.7629210
0.02544830531
Partial Charges
Atom
Symbol
Charge
1
C
-0.390377
2
C
-0.433301
3
H
0.126568
4
H
0.158196
5
H
0.158196
6
C
0.588561
7
N
-0.486181
8
C
-0.093111
9
C
-0.468620
10
H
0.156011
11
H
0.155106
12
H
0.155106
13
H
0.161043
14
H
0.161043
15
C
-0.105449
16
C
-0.425991
17
H
0.135708
18
H
0.149963
19
H
0.149963
20
H
0.149209
21
H
0.149209
22
O
-0.507177
23
H
0.178162
24
H
0.178162
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
57.9583
46.2418
2
C*
14.1992
11.2056
3
H*
0.4828
7.6336
4
H*
0.9625
7.7063
5
H*
0.9625
7.7063
6
C*
188.1031
95.1263
7
N
100.0519
169.8674
8
C*
45.9485
41.3995
9
C*
13.7974
10.0632
10
H*
0.9521
9.6748
11
H*
1.3542
6.7545
12
H*
1.3542
6.7545
13
H*
3.5770
6.7430
14
H*
3.5770
6.7430
15
C*
46.2880
32.2348
16
C*
34.7603
40.3620
17
H*
1.1977
6.8373
18
H*
4.6559
12.4441
19
H*
4.6559
12.4441
20
H*
3.5358
6.0549
21
H*
3.5358
6.0549
22
O
-163.0311
685.5250
23
H*
5.3227
15.0568
24
H*
5.3227
15.0568
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI