WebMO Job Summary
262249: C7H5O4N m-nitrobenzoic acid 1, 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
-625.526035513 Hartree
Dipole Moment
2.8108 Debye
Server
class (263194)
CPU time
1007.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.8956915
0.06323346200
b
0.6029446
0.02011206700
c
0.4574483
0.01525883283
Partial Charges
Atom
Symbol
Charge
1
C
-0.040956
2
C
0.766748
3
C
-0.579073
4
C
0.345564
5
C
-0.457400
6
C
-0.306827
7
H
0.105216
8
H
0.138251
9
C
0.667445
10
O
-0.426897
11
H
0.316781
12
O
-0.497050
13
H
0.170024
14
N
-0.073408
15
O
-0.142468
16
O
-0.131866
17
H
0.145917
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
134.1598
190.6453
2
C*
155.3678
110.1499
3
C*
131.7382
186.8405
4
C*
135.3929
159.3570
5
C*
143.2555
205.0111
6
C*
133.4563
184.3756
7
H*
7.7797
5.4841
8
H*
8.8907
7.9439
9
C*
170.8391
84.1284
10
O
126.5897
181.7054
11
H*
6.0639
10.2038
12
O
-76.0587
538.9225
13
H*
9.4988
8.1691
14
N
-142.1082
276.7404
15
O
-308.3256
725.1809
16
O
-309.6056
730.3091
17
H*
8.9614
5.8726
*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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