WebMO Job Summary
384986: C7H5O3N 2-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
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-550.236052229 Hartree
Dipole Moment
4.8688 Debye
Server
class (386569)
CPU time
981.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4070507
0.04693415936
b
1.2179475
0.04062635558
c
0.6683949
0.02229525401
Partial Charges
Atom
Symbol
Charge
1
C
-0.054258
2
C
-0.192516
3
C
-0.044692
4
C
-0.510956
5
C
1.312732
6
C
-0.585745
7
N
-0.014880
8
O
-0.158258
9
O
-0.131165
10
C
0.148664
11
O
-0.372498
12
H
0.122847
13
H
0.133610
14
H
0.104826
15
H
0.104745
16
H
0.137543
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
130.6454
177.3600
2
C*
137.8929
189.5389
3
C*
138.8289
194.0707
4
C*
135.5504
196.9418
5
C*
137.9727
174.5179
6
C*
160.1981
117.4843
7
N
-147.6441
278.9902
8
O
-362.8228
727.8333
9
O
-330.0203
724.8928
10
C*
193.6788
158.3980
11
O
-323.9178
1076.6556
12
H*
10.8553
4.5752
13
H*
8.4470
6.2796
14
H*
7.9449
5.7004
15
H*
7.8610
5.4896
16
H*
8.4487
5.7820
*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
THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900)