WebMO Job Summary
664025: C9H8O3 exo, 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
9
H
8
O
3
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-573.426248162 Hartree
Dipole Moment
4.8677 Debye
Server
batch (677284)
CPU time
263.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.5752383
0.05254429383
b
1.0285327
0.03430815795
c
0.7222132
0.02409043926
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
49.9191
13.4290
2
C*
134.4597
155.7025
3
C*
134.4597
155.7025
4
C*
49.9191
13.4290
5
C*
45.1445
28.2301
6
H*
1.5311
8.6378
7
H*
1.6441
9.6484
8
C*
50.1880
30.7521
9
C*
50.1880
30.7521
10
H*
2.5862
7.5569
11
C*
164.3262
79.4613
12
O
-20.6431
222.4836
13
C*
164.3262
79.4613
14
O
-89.8476
621.8170
15
O
-89.8476
621.8170
16
H*
2.5862
7.5569
17
H*
3.1722
8.4436
18
H*
6.2859
1.3394
19
H*
6.2859
1.3394
20
H*
3.1722
8.4436
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
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