WebMO Job Summary
385080: C3H6O acetone, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
3
H
6
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-193.222850263 Hartree
Dipole Moment
3.1051 Debye
Server
class (386663)
CPU time
76.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.1887804
0.33986113153
b
8.5010706
0.28356519229
c
4.9147194
0.16393739298
Partial Charges
Atom
Symbol
Charge
1
C
-0.392120
2
C
0.413527
3
C
-0.392120
4
H
0.142812
5
H
0.129074
6
H
0.129074
7
O
-0.431208
8
H
0.142812
9
H
0.129074
10
H
0.129074
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
31.1218
57.1398
2
C*
211.2617
188.7163
3
C*
31.1218
57.1398
4
H*
1.8775
5.9836
5
H*
2.1924
4.0222
6
H*
2.1924
4.0222
7
O
-339.3815
963.3414
8
H*
1.8775
5.9836
9
H*
2.1924
4.0222
10
H*
2.1924
4.0222
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"