WebMO Job Summary
324316: Acrolein, NMR - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
3
H
4
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-191.901513028 Hartree
Dipole Moment
3.2101 Debye
Server
batch (332070)
CPU time
7.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
44.5526410
1.48611613839
b
4.5187098
0.15072793459
c
4.1026068
0.13684823252
Partial Charges
Atom
Symbol
Charge
1
C
-0.310871
2
C
-0.104585
3
C
0.213629
4
O
-0.417830
5
H
0.136451
6
H
0.162190
7
H
0.157563
8
H
0.163455
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
123.7484
160.2976
2
C*
135.0489
131.7949
3
C*
202.7040
149.6400
4
O
-425.1515
1157.1251
5
H*
10.2373
1.5799
6
H*
6.4736
5.1981
7
H*
5.8921
4.0440
8
H*
6.0745
3.9342
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
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