WebMO Job Summary
124602: 1. 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
-420.958902939 Hartree
Dipole Moment
2.1350 Debye
Server
batch (127041)
CPU time
790.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.8943534
0.12990164683
b
1.2274846
0.04094447900
c
0.9333093
0.03113184722
Partial Charges
Atom
Symbol
Charge
1
C
-0.134621
2
C
-0.056508
3
C
-0.130412
4
C
-0.249293
5
C
0.511622
6
C
-0.350509
7
H
0.125536
8
C
0.530080
9
O
-0.436910
10
H
0.310185
11
O
-0.507972
12
H
0.115789
13
H
0.090219
14
H
0.091360
15
H
0.091434
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
133.3530
185.5564
2
C*
138.6570
193.6242
3
C*
132.8185
184.6404
4
C*
135.9735
189.6087
5
C*
134.4201
164.6922
6
C*
137.5297
197.5207
7
H*
8.6487
7.5717
8
C*
172.3170
84.2485
9
O
126.7136
187.5644
10
H*
5.7738
9.7790
11
O
-69.8780
525.2433
12
H*
8.4401
8.1292
13
H*
7.6818
5.4558
14
H*
7.8531
5.5091
15
H*
7.6871
5.4363
*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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