WebMO Job Summary
324248: 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
-307.677597999 Hartree
Dipole Moment
1.7510 Debye
Server
batch (332002)
CPU time
20.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.4977476
0.28345434894
b
1.7818997
0.05943777612
c
1.5153292
0.05054594135
Partial Charges
Atom
Symbol
Charge
1
C
-0.514417
2
C
0.592615
3
O
-0.516408
4
C
-0.016799
5
C
-0.460102
6
H
0.155640
7
H
0.162829
8
H
0.162829
9
H
0.157617
10
H
0.157617
11
O
-0.459135
12
H
0.200637
13
H
0.188538
14
H
0.188538
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
24.6811
42.2660
2
C*
191.5100
86.9860
3
O
58.4584
270.4477
4
C*
68.2793
68.4646
5
C*
15.6195
19.8717
6
H*
0.8692
8.5555
7
H*
1.2997
7.4179
8
H*
1.2997
7.4179
9
H*
4.2623
4.7170
10
H*
4.2623
4.7170
11
O
-214.6484
655.9173
12
H*
2.2657
6.2916
13
H*
2.1166
5.7085
14
H*
2.1166
5.7085
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE"