WebMO Job Summary
324250: 2,2-Dimethylpropanoic acid, 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
5
H
10
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-346.988003844 Hartree
Dipole Moment
1.6312 Debye
Server
batch (332004)
CPU time
42.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.2228330
0.10750213736
b
2.2273327
0.07429582168
c
1.8492433
0.06168411682
Partial Charges
Atom
Symbol
Charge
1
C
-0.006436
2
C
-0.420803
3
H
0.159937
4
H
0.159937
5
H
0.138655
6
C
-0.444963
7
H
0.166863
8
H
0.150456
9
H
0.155195
10
C
-0.444963
11
H
0.166863
12
H
0.155195
13
H
0.150456
14
C
0.608960
15
O
-0.643955
16
H
0.409843
17
O
-0.461240
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
46.4855
28.2817
2
C*
30.6284
33.3526
3
H*
1.6506
7.6171
4
H*
1.6506
7.6171
5
H*
0.6459
6.8598
6
C*
26.6292
35.9031
7
H*
1.5755
7.6325
8
H*
0.8922
7.1448
9
H*
1.2208
8.0432
10
C*
26.6292
35.9031
11
H*
1.5755
7.6325
12
H*
1.2208
8.0432
13
H*
0.8922
7.1448
14
C*
194.7604
91.2809
15
O
79.7722
231.6528
16
H*
7.9399
10.3733
17
O
-191.4794
624.6044
*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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