WebMO Job Summary
124437: 11. m,m-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
CS
Basis
6-311+G(2d,p)
RM062X Energy
-869.062349061 Hartree
Dipole Moment
4.6319 Debye
Server
batch (126877)
CPU time
4072.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.5883834
0.01962635765
b
0.4122041
0.01374964877
c
0.2427621
0.00809767202
Partial Charges
Atom
Symbol
Charge
1
C
-0.228311
2
O
-0.304102
3
C
0.649288
4
C
0.451662
5
C
-0.824839
6
C
0.270204
7
C
0.016696
8
C
0.234707
9
C
-0.513180
10
H
0.212227
11
N
-0.010431
12
O
-0.122796
13
O
-0.109145
14
H
0.227295
15
N
-0.016202
16
O
-0.123590
17
O
-0.101876
18
H
0.222466
19
O
-0.450888
20
H
0.167131
21
H
0.176842
22
H
0.176842
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
55.4905
71.0000
2
O
139.5046
166.7364
3
C*
178.4676
91.0207
4
C*
153.9319
179.7200
5
C*
150.8007
225.4200
6
C*
169.9449
120.4819
7
C*
140.5882
206.4795
8
C*
168.7710
120.8607
9
C*
149.0587
218.3395
10
H*
10.2511
9.5540
11
N
-174.1311
344.6570
12
O
-369.2571
843.4040
13
O
-366.6480
840.9765
14
H*
10.7015
6.0124
15
N
-174.4071
342.1021
16
O
-367.8838
837.6988
17
O
-373.0227
842.7891
18
H*
10.4380
8.7092
19
O
-134.0593
718.1164
20
H*
3.9797
7.5705
21
H*
4.0950
8.1904
22
H*
4.0950
8.1904
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
The lyf so short, the craft so long to lerne. -- Chaucer