WebMO Job Summary
567503: 8. Exo Diels-Alder Product NMR (C9H8O3), NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry
C
9
H
8
O
3
Symmetry
CS
Basis
CC-pVTZ
RM062X Energy
-573.422615587 Hartree
Dipole Moment
4.8788 Debye
Server
chem344 (2215512)
CPU time
4595.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.6013879
0.05341655059
b
1.0524626
0.03510637349
c
0.7382868
0.02462659684
Partial Charges
Atom
Symbol
Charge
1
C
-0.056584
2
C
-0.189723
3
C
-0.189723
4
C
-0.056584
5
C
-0.187461
6
C
-0.187461
7
C
0.293853
8
O
-0.158809
9
C
0.293853
10
O
-0.282812
11
O
-0.282812
12
H
0.197011
13
H
0.197011
14
C
-0.323368
15
H
0.163306
16
H
0.151040
17
H
0.157717
18
H
0.151913
19
H
0.151913
20
H
0.157717
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
53.0421
18.1986
2
C*
163.4965
200.2889
3
C*
163.4965
200.2889
4
C*
53.0421
18.1986
5
C*
54.7411
37.7032
6
C*
54.7411
37.7032
7
C*
189.1031
96.5886
8
O
-59.7590
242.2531
9
C*
189.1031
96.5886
10
O
-177.0225
734.2023
11
O
-177.0225
734.2023
12
H*
2.6298
8.6480
13
H*
2.6298
8.6480
14
C*
49.4532
33.1330
15
H*
1.3881
9.4317
16
H*
1.5545
10.5831
17
H*
3.3577
9.3406
18
H*
7.139
2.7066
19
H*
7.139
2.7066
20
H*
3.3577
9.3406
*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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