WebMO Job Summary
262426: 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
-550.236052214 Hartree
Dipole Moment
4.8690 Debye
Server
class (263371)
CPU time
978.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4070277
0.04693339217
b
1.2179774
0.04062735294
c
0.6683853
0.02229493378
Partial Charges
Atom
Symbol
Charge
1
C
-0.054341
2
C
-0.192519
3
C
-0.044562
4
C
-0.511101
5
C
1.312837
6
C
-0.585836
7
N
-0.014882
8
O
-0.158222
9
O
-0.131203
10
C
0.148762
11
O
-0.372529
12
H
0.122854
13
H
0.133619
14
H
0.104828
15
H
0.104751
16
H
0.137543
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
130.6426
177.3696
2
C*
137.8974
189.5429
3
C*
138.8304
194.0711
4
C*
135.5540
196.9508
5
C*
137.9724
174.5325
6
C*
160.2081
117.4812
7
N
-147.6529
278.9728
8
O
-362.8184
727.8361
9
O
-330.0648
724.8671
10
C*
193.6775
158.3942
11
O
-323.8809
1076.6320
12
H*
10.8555
4.5775
13
H*
8.4476
6.2801
14
H*
7.9451
5.7007
15
H*
7.8613
5.4897
16
H*
8.4484
5.7809
*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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