WebMO Job Summary
324289: 1,4-Dichlorobenzene, 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
6
H
4
Cl
2
Symmetry
D2H
Basis
6-31G(d)
RB3LYP Energy
-1151.43471196 Hartree
Dipole Moment
0.0000 Debye
Server
batch (332043)
CPU time
25 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.4832511
0.18290156919
b
0.6408036
0.02137490730
c
0.5737517
0.01913829667
Partial Charges
Atom
Symbol
Charge
1
C
-0.127783
2
C
-0.127783
3
C
-0.069289
4
C
-0.127783
5
C
-0.127783
6
C
-0.069289
7
Cl
-0.007483
8
H
0.166169
9
H
0.166169
10
Cl
-0.007483
11
H
0.166169
12
H
0.166169
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
129.7192
143.3877
2
C*
129.7192
143.3877
3
C*
141.5894
112.9148
4
C*
129.7192
143.3877
5
C*
129.7192
143.3877
6
C*
141.5894
112.9148
7
Cl
720.0304
444.1278
8
H*
7.2816
6.9205
9
H*
7.2816
6.9205
10
Cl
720.0304
444.1278
11
H*
7.2816
6.9205
12
H*
7.2816
6.9205
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
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