WebMO Job Summary
324300: Ethyl acetate, 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
4
H
8
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-307.701431104 Hartree
Dipole Moment
1.8174 Debye
Server
batch (332054)
CPU time
20.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.2332286
0.30798735437
b
1.9888051
0.06633939737
c
1.6889571
0.05633754469
Partial Charges
Atom
Symbol
Charge
1
C
-0.524285
2
C
0.595800
3
O
-0.467840
4
O
-0.458303
5
C
-0.028191
6
C
-0.460905
7
H
0.155035
8
H
0.160512
9
H
0.160512
10
H
0.159630
11
H
0.159630
12
H
0.192416
13
H
0.177994
14
H
0.177994
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
19.7986
37.5872
2
C*
160.4058
88.0791
3
O
-108.1576
588.3871
4
O
137.9960
155.9668
5
C*
62.3949
56.7614
6
C*
15.1140
18.7872
7
H*
0.8674
8.5939
8
H*
1.2704
7.5141
9
H*
1.2704
7.5141
10
H*
3.9952
5.4197
11
H*
3.9952
5.4197
12
H*
1.8727
6.7933
13
H*
1.8331
6.1486
14
H*
1.8331
6.1486
*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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