WebMO Job Summary
609279: hexan-2-one, 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
12
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-311.088844211 Hartree
Dipole Moment
2.7952 Debye
Server
default (2753892)
CPU time
65.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.3515913
0.24522269003
b
1.0532350
0.03513213798
c
0.9488656
0.03165074953
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
30.4875
50.4453
2
C*
217.4693
195.7155
3
C*
45.3794
50.5193
4
C*
31.3246
24.0932
5
C*
26.3143
16.5552
6
C*
16.9244
23.5934
7
H*
1.0375
9.7219
8
H*
0.8666
7.6226
9
H*
0.8666
7.6226
10
H*
1.0826
6.4258
11
H*
1.0826
6.4258
12
H*
1.6709
5.3227
13
H*
1.6709
5.3227
14
H*
2.2210
5.7522
15
H*
2.2210
5.7522
16
O
-383.5714
1058.1233
17
H*
2.0198
6.1585
18
H*
1.9424
4.1232
19
H*
1.9424
4.1232
*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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