WebMO Job Summary
324268: 1,2-dichloroethane, 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
2
H
4
Cl
2
Symmetry
C2H
Basis
6-31G(d)
RB3LYP Energy
-999.016667649 Hartree
Dipole Moment
0.0000 Debye
Server
batch (332022)
CPU time
6.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
29.1781137
0.97327710959
b
1.5276137
0.05095570817
c
1.4787393
0.04932543366
Partial Charges
Atom
Symbol
Charge
1
C
-0.366663
2
C
-0.366663
3
Cl
-0.053288
4
H
0.209975
5
H
0.209975
6
Cl
-0.053288
7
H
0.209975
8
H
0.209975
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
43.6626
51.0354
2
C*
43.6626
51.0354
3
Cl
871.0904
314.5151
4
H*
3.0751
7.0341
5
H*
3.0751
7.0341
6
Cl
871.0904
314.5151
7
H*
3.0751
7.0341
8
H*
3.0751
7.0341
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID