WebMO Job Summary
567497: 8. Maleic Anhydride NMR (C4H2O3), 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
4
H
2
O
3
Symmetry
C2V
Basis
CC-pVTZ
RM062X Energy
-379.295350968 Hartree
Dipole Moment
4.1850 Debye
Server
chem344 (2215476)
CPU time
399.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.8909698
0.22985801064
b
2.4960597
0.08325958954
c
1.8323445
0.06112043352
Partial Charges
Atom
Symbol
Charge
1
C
0.325760
2
C
-0.153066
3
C
-0.153066
4
C
0.325760
5
O
-0.161419
6
O
-0.259395
7
H
0.167410
8
H
0.167410
9
O
-0.259395
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
179.6295
98.7278
2
C*
158.8414
172.9272
3
C*
158.8414
172.9272
4
C*
179.6295
98.7278
5
O
9.7810
258.5347
6
O
-211.2491
777.0799
7
H*
7.406
6.0104
8
H*
7.406
6.0104
9
O
-211.2491
777.0799
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
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