WebMO Job Summary
124433: 11. o,m-2,3-dinitromethyl benzoate, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
8
H
6
N
2
O
6
Symmetry
C1
Basis
6-311+G(2d,p)
RM062X Energy
-869.042482882 Hartree
Dipole Moment
5.2047 Debye
Server
batch (126873)
CPU time
5291.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.9411648
0.03139387849
b
0.4479281
0.01494127314
c
0.3261015
0.01087757518
Partial Charges
Atom
Symbol
Charge
1
C
-0.259181
2
O
-0.254098
3
C
0.450834
4
C
0.577965
5
C
-0.173539
6
C
0.048710
7
C
-0.068677
8
C
-0.400620
9
C
-0.202361
10
H
0.173098
11
H
0.147436
12
H
0.177226
13
N
0.065609
14
O
-0.139672
15
O
-0.114976
16
N
0.042208
17
O
-0.077470
18
O
-0.111616
19
O
-0.417673
20
H
0.175028
21
H
0.184613
22
H
0.177158
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
55.4855
72.5517
2
O
129.8840
167.6809
3
C*
178.3615
98.0657
4
C*
147.1178
174.2357
5
C*
168.1401
135.7325
6
C*
162.5427
124.2610
7
C*
149.8816
205.8275
8
C*
150.3364
215.5405
9
C*
159.1339
223.9910
10
H*
9.5008
9.1895
11
H*
8.3505
5.9107
12
H*
9.1656
6.1794
13
N
-175.1110
340.5186
14
O
-415.7900
847.1846
15
O
-383.8666
809.9287
16
N
-182.0036
346.5840
17
O
-440.7584
863.5053
18
O
-448.3645
870.3549
19
O
-150.0004
692.4548
20
H*
3.7359
7.4004
21
H*
3.8844
8.1259
22
H*
3.9345
8.5178
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
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