WebMO Job Summary
324327: Diethyl oxalate, 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
10
O
4
Symmetry
C2H
Basis
6-31G(d)
RB3LYP Energy
-535.498582952 Hartree
Dipole Moment
0.0000 Debye
Server
batch (332081)
CPU time
44.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.0541693
0.13523253143
b
0.4751111
0.01584800042
c
0.4298934
0.01433970030
Partial Charges
Atom
Symbol
Charge
1
C
-0.024093
2
C
-0.461595
3
H
0.160383
4
H
0.170656
5
H
0.170656
6
O
-0.503781
7
C
0.580940
8
C
0.580940
9
O
-0.503781
10
C
-0.024093
11
C
-0.461595
12
H
0.160383
13
H
0.170656
14
H
0.170656
15
H
0.165129
16
H
0.165129
17
O
-0.423424
18
O
-0.423424
19
H
0.165129
20
H
0.165129
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
71.5812
71.7474
2
C*
15.6596
20.1389
3
H*
0.9624
8.6105
4
H*
1.4711
7.4627
5
H*
1.4711
7.4627
6
O
23.6877
278.1631
7
C*
178.7129
110.5685
8
C*
178.7129
110.5685
9
O
23.6877
278.1631
10
C*
71.5812
71.7474
11
C*
15.6596
20.1389
12
H*
0.9624
8.6105
13
H*
1.4711
7.4627
14
H*
1.4711
7.4627
15
H*
4.4850
4.3806
16
H*
4.4850
4.3806
17
O
-252.1542
784.4090
18
O
-252.1542
784.4090
19
H*
4.4850
4.3806
20
H*
4.4850
4.3806
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS