WebMO Job Summary
324287: 1,3-Dichlorobenzene, 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
6
H
4
Cl
2
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-1151.43413668 Hartree
Dipole Moment
1.7598 Debye
Server
batch (332041)
CPU time
33.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.7294121
0.09104338776
b
0.8223692
0.02743128381
c
0.6319602
0.02107992323
Partial Charges
Atom
Symbol
Charge
1
C
-0.138040
2
C
-0.058865
3
C
-0.140585
4
C
-0.058865
5
C
-0.138040
6
C
-0.117444
7
H
0.155785
8
H
0.161284
9
Cl
-0.001481
10
H
0.176447
11
Cl
-0.001481
12
H
0.161284
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
127.9861
147.9559
2
C*
143.3123
111.8113
3
C*
130.1463
125.7334
4
C*
143.3123
111.8113
5
C*
127.9861
147.9559
6
C*
128.4870
163.4192
7
H*
7.4718
4.4389
8
H*
7.1747
6.7640
9
Cl
710.6927
456.7619
10
H*
7.1549
9.3225
11
Cl
710.6927
456.7619
12
H*
7.1747
6.7640
*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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