WebMO Job Summary
124606: 1. p-toluic acid, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
8
H
8
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-460.288546913 Hartree
Dipole Moment
2.6429 Debye
Server
batch (127045)
CPU time
1295.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.8202461
0.12742969338
b
0.7866596
0.02624013977
c
0.6549867
0.02184800460
Partial Charges
Atom
Symbol
Charge
1
C
-0.510823
2
C
0.652762
3
C
-0.330027
4
C
-0.381952
5
C
0.221350
6
C
-0.276772
7
C
-0.337365
8
H
0.084572
9
H
0.113232
10
C
0.791716
11
O
-0.429267
12
H
0.307448
13
O
-0.511995
14
H
0.123821
15
H
0.086190
16
H
0.124819
17
H
0.145792
18
H
0.126497
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
23.4074
40.0957
2
C*
151.4696
207.9902
3
C*
134.8372
166.9171
4
C*
137.9028
193.8351
5
C*
131.7062
161.7064
6
C*
136.1026
186.7316
7
C*
133.6508
164.1948
8
H*
7.4869
7.3171
9
H*
8.3185
8.0860
10
C*
172.0206
84.5777
11
O
127.1628
188.1738
12
H*
5.6607
9.8673
13
O
-66.4718
518.7221
14
H*
8.5096
7.5078
15
H*
7.5589
7.4061
16
H*
2.3101
7.2888
17
H*
2.6462
7.9628
18
H*
2.3648
7.3536
*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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