WebMO Job Summary
324301: Ethyl acrylate, 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
5
H
8
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-345.780293875 Hartree
Dipole Moment
1.4611 Debye
Server
batch (332055)
CPU time
34.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.2628878
0.30897667879
b
1.3043717
0.04350915659
c
1.1602309
0.03870113704
Partial Charges
Atom
Symbol
Charge
1
C
-0.028819
2
O
-0.482965
3
C
0.605897
4
C
-0.137048
5
C
-0.292433
6
H
0.155241
7
H
0.185910
8
H
0.146017
9
O
-0.489727
10
C
-0.460865
11
H
0.155118
12
H
0.161060
13
H
0.161060
14
H
0.160777
15
H
0.160777
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
62.1521
55.8789
2
O
134.3190
145.2793
3
C*
157.5705
81.0153
4
C*
117.2570
126.8069
5
C*
128.9222
171.1255
6
H*
5.7357
4.4023
7
H*
6.8293
6.1044
8
H*
5.6829
5.3178
9
O
-64.8411
603.3208
10
C*
15.2017
18.8236
11
H*
0.8896
8.5098
12
H*
1.3167
7.5809
13
H*
1.3167
7.5809
14
H*
4.0640
5.2663
15
H*
4.0640
5.2663
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP