WebMO Job Summary
262248: C7H5O4N p-nitrobenzoic 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
Method
B3LYP
Stoichiometry
C
7
H
5
NO
4
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-625.525531265 Hartree
Dipole Moment
3.6625 Debye
Server
class (263193)
CPU time
973.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.0055733
0.10025513384
b
0.4730167
0.01577813875
c
0.4086961
0.01363263448
Partial Charges
Atom
Symbol
Charge
1
C
-0.242711
2
C
0.728039
3
C
-0.226386
4
C
-0.502154
5
C
0.556704
6
C
-0.622842
7
H
0.136621
8
C
0.694364
9
O
-0.423612
10
H
0.315056
11
O
-0.490685
12
H
0.126164
13
H
0.145421
14
N
-0.066621
15
O
-0.135840
16
O
-0.137637
17
H
0.146120
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
129.3494
183.8323
2
C*
158.1983
113.5313
3
C*
129.1908
183.3743
4
C*
136.0659
187.9030
5
C*
139.4711
168.6160
6
C*
138.0351
195.4026
7
H*
8.7226
7.6793
8
C*
170.7937
84.1577
9
O
125.2650
182.4770
10
H*
6.0619
10.0998
11
O
-82.8970
548.2265
12
H*
8.5098
8.2223
13
H*
8.8025
6.0520
14
N
-142.3687
276.8329
15
O
-314.3283
735.9186
16
O
-314.1128
734.2844
17
H*
8.8112
6.0105
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
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