WebMO Job Summary
567447: 7. m-toluic acid NMR (C8H8O2), 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
8
H
8
O
2
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-460.124646975 Hartree
Dipole Moment
1.8971 Debye
Server
chem344 (2214301)
CPU time
3567.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.6505578
0.08841309143
b
0.9508837
0.03171806610
c
0.7028585
0.02344483596
Partial Charges
Atom
Symbol
Charge
1
C
-0.376267
2
C
0.059288
3
C
-0.109019
4
C
-0.094219
5
C
-0.122955
6
C
-0.062593
7
C
-0.094459
8
H
0.143719
9
C
0.350468
10
O
-0.319922
11
H
0.268965
12
O
-0.352922
13
H
0.135432
14
H
0.101941
15
H
0.109663
16
H
0.104952
17
H
0.131724
18
H
0.126205
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
23.3323
39.8686
2
C*
162.4849
226.0374
3
C*
155.8296
196.6525
4
C*
148.8816
208.9954
5
C*
148.5922
211.4141
6
C*
148.8055
184.8914
7
C*
153.9146
208.3039
8
H*
9.1078
10.5636
9
C*
181.9821
101.8251
10
O
128.9270
202.0188
11
H*
6.4716
11.4459
12
O
-113.2351
607.6040
13
H*
8.862
8.6112
14
H*
8.0972
6.2307
15
H*
8.1705
8.0561
16
H*
2.2374
7.9950
17
H*
2.7305
8.3683
18
*
2.6974
8.0940
*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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