WebMO Job Summary
262250: C7H5O4N o-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
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-625.513506144 Hartree
Dipole Moment
4.2682 Debye
Server
class (263195)
CPU time
1230.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.1929598
0.03979285563
b
1.0614664
0.03540670793
c
0.6137867
0.02047372052
Partial Charges
Atom
Symbol
Charge
1
C
0.022259
2
C
-0.777475
3
C
1.334816
4
C
-0.562673
5
C
0.019447
6
C
-0.204310
7
H
0.102846
8
H
0.102844
9
H
0.122346
10
C
0.469842
11
O
-0.399629
12
H
0.305413
13
O
-0.439480
14
N
0.081359
15
O
-0.166394
16
O
-0.144305
17
H
0.133097
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
130.2210
175.6724
2
C*
159.1246
117.5361
3
C*
135.2282
162.8123
4
C*
136.8525
182.9970
5
C*
137.6995
192.6651
6
C*
135.8720
187.8930
7
H*
7.7548
5.0521
8
H*
7.8414
5.3879
9
H*
8.0276
7.1467
10
C*
173.3382
95.8089
11
O
115.0821
189.1447
12
H*
6.0568
10.8879
13
O
-100.4657
528.0259
14
N
-149.2859
286.3175
15
O
-356.8331
739.1886
16
O
-333.4035
721.7235
17
H*
8.2159
5.6440
*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
LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON