WebMO Job Summary
385062: C3H5OCl propionyl chloride, 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
5
ClO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-652.857430546 Hartree
Dipole Moment
3.0738 Debye
Server
class (386645)
CPU time
129.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.8075503
0.29378825467
b
2.3305145
0.07773759605
c
1.8853635
0.06288895700
Partial Charges
Atom
Symbol
Charge
1
C
-0.468613
2
C
-0.126705
3
C
0.138274
4
O
-0.290591
5
Cl
0.052766
6
H
0.149143
7
H
0.149143
8
H
0.124846
9
H
0.135869
10
H
0.135869
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
11.1540
16.6282
2
C*
45.3761
62.9368
3
C*
187.7550
108.3337
4
O
-230.1250
678.7317
5
Cl
444.0186
838.9306
6
H*
3.0395
5.2598
7
H*
3.0395
5.2598
8
H*
0.8164
9.5354
9
H*
1.2227
8.0201
10
H*
1.2227
8.0201
*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
ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890