WebMO Job Summary
124473: C8H7OCl 4'-chloroacetophenone, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
8
H
7
ClO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-844.636721922 Hartree
Dipole Moment
2.4469 Debye
Server
batch (126912)
CPU time
1225.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.6997579
0.12341063964
b
0.5524097
0.01842640418
c
0.4820802
0.01608046457
Partial Charges
Atom
Symbol
Charge
1
C
-0.516435
2
C
0.382376
3
C
0.783407
4
C
-0.850635
5
C
-0.810868
6
C
1.310616
7
C
-0.770301
8
C
0.050776
9
H
0.133845
10
H
0.121713
11
Cl
-0.028714
12
H
0.119084
13
H
0.101543
14
O
-0.459715
15
H
0.153270
16
H
0.140019
17
H
0.140019
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
27.7393
44.4675
2
C*
201.2667
166.1435
3
C*
140.1627
174.7927
4
C*
135.4410
178.3694
5
C*
132.7974
154.8735
6
C*
154.6164
128.6464
7
C*
134.1968
156.2418
8
C*
135.6161
195.9987
9
H*
8.5618
6.8743
10
H*
7.6228
8.0926
11
Cl
662.0895
464.0857
12
H*
7.5804
8.1935
13
H*
7.9684
8.3671
14
O
-298.6931
971.7026
15
H*
2.1619
6.2025
16
H*
2.7071
4.4840
17
H*
2.7071
4.4840
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
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