WebMO Job Summary
324290: 1-Bromo-4-chlorobenzene, 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
BrCl
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-3262.94346374 Hartree
Dipole Moment
0.1721 Debye
Server
batch (332044)
CPU time
47.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.4832511
0.18290156919
b
0.4246154
0.01416364517
c
0.3940971
0.01314566426
Partial Charges
Atom
Symbol
Charge
1
C
-0.144733
2
C
-0.130577
3
C
-0.067679
4
C
-0.130577
5
C
-0.144733
6
C
0.073793
7
Br
-0.110466
8
H
0.165047
9
H
0.166135
10
Cl
-0.007394
11
H
0.166135
12
H
0.165047
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
132.6241
142.7947
2
C*
129.7832
142.2964
3
C*
142.1790
113.9385
4
C*
129.7832
142.2964
5
C*
132.6241
142.7947
6
C*
140.2828
115.1679
7
Br
2171.9527
1139.6107
8
H*
7.3669
8.5589
9
H*
7.2664
6.9198
10
Cl
719.9994
442.7089
11
H*
7.2664
6.9198
12
H*
7.3669
8.5589
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS