WebMO Job Summary
567502: 8. Endo 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
-573.421619442 Hartree
Dipole Moment
4.9683 Debye
Server
chem344 (2215511)
CPU time
4783.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4553367
0.04854480695
b
1.1868747
0.03958987854
c
0.8436947
0.02814262592
Partial Charges
Atom
Symbol
Charge
1
C
-0.037892
2
C
-0.216544
3
C
-0.216544
4
C
-0.037892
5
C
-0.215534
6
C
-0.215534
7
H
0.204094
8
C
0.313086
9
O
-0.158817
10
C
0.313086
11
O
-0.291357
12
O
-0.291357
13
H
0.204094
14
C
-0.303594
15
H
0.144475
16
H
0.152901
17
H
0.150445
18
H
0.176219
19
H
0.176219
20
H
0.150445
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
52.2654
27.4678
2
C*
160.7092
202.9519
3
C*
160.7092
202.9519
4
C*
52.2654
27.4678
5
C*
52.1449
44.4583
6
C*
52.1449
44.4583
7
H*
3.2642
7.8037
8
C*
188.3506
97.9332
9
O
-57.2516
261.0796
10
C*
188.3506
97.9332
11
O
-173.1643
729.8486
12
O
-173.1643
729.8486
13
H*
3.2642
7.8037
14
C*
57.014
29.7397
15
H*
1.3652
11.1271
16
H*
1.6547
11.3719
17
H*
3.4254
9.5531
18
H*
7.0741
2.4663
19
H*
7.0741
2.4663
20
H*
3.4254
9.5531
*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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