WebMO Job Summary
262425: C7H5O3N 3-nitrobenzaldehyde isomer 2, 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
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-550.244890983 Hartree
Dipole Moment
2.2907 Debye
Server
class (263370)
CPU time
804.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.5499041
0.08505564540
b
0.6887318
0.02297361997
c
0.5422654
0.01808802675
Partial Charges
Atom
Symbol
Charge
1
C
0.464072
2
C
-0.140248
3
C
-0.265627
4
C
-0.208742
5
C
0.748504
6
C
-0.648672
7
H
0.147013
8
C
0.145772
9
O
-0.391779
10
H
0.095415
11
H
0.135621
12
H
0.106547
13
H
0.147100
14
N
-0.052713
15
O
-0.140158
16
O
-0.142103
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
155.9653
111.2903
2
C*
135.0595
189.2351
3
C*
134.1174
185.6958
4
C*
138.2768
207.6761
5
C*
143.0919
177.5704
6
C*
134.6048
189.3895
7
H*
9.0399
5.3087
8
C*
195.2076
135.3618
9
O
-323.5482
1048.6924
10
H*
10.5841
2.8987
11
H*
8.7155
6.4212
12
H*
7.8361
5.5896
13
H*
8.9720
6.0948
14
N
-141.8016
276.3848
15
O
-308.1347
727.7714
16
O
-309.3056
729.1329
*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
I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE