WebMO Job Summary
200421: Benzoic 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
7
H
6
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-420.958902304 Hartree
Dipole Moment
2.1331 Debye
Server
batch (202810)
CPU time
791.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.8932199
0.12986383734
b
1.2277099
0.04095199420
c
0.9333744
0.03113401872
Partial Charges
Atom
Symbol
Charge
1
C
-0.135038
2
C
-0.056508
3
C
-0.130432
4
C
-0.249165
5
C
0.510996
6
C
-0.350155
7
H
0.125554
8
C
0.530340
9
O
-0.507767
10
O
-0.436772
11
H
0.310097
12
H
0.115794
13
H
0.090219
14
H
0.091387
15
H
0.091450
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
133.3442
185.5544
2
C*
138.6779
193.6297
3
C*
132.8045
184.6238
4
C*
136.0068
189.6064
5
C*
134.5044
164.8003
6
C*
137.5947
197.5639
7
H*
8.6528
7.5770
8
C*
172.2492
84.1804
9
O
-69.5631
525.0212
10
O
126.8261
187.5342
11
H*
5.7638
9.7903
12
H*
8.4431
8.1284
13
H*
7.6822
5.4552
14
H*
7.8538
5.5108
15
H*
7.6874
5.4348
*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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