WebMO Job Summary
124449: 11. o,o-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
-869.047685015 Hartree
Dipole Moment
4.0235 Debye
Server
batch (126889)
CPU time
5360.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.7109133
0.02371351517
b
0.5623044
0.01875645584
c
0.3399889
0.01134080898
Partial Charges
Atom
Symbol
Charge
1
C
-0.231549
2
O
-0.155113
3
C
-0.368891
4
C
1.408710
5
C
0.106621
6
C
-0.570631
7
C
-0.115270
8
C
-0.579561
9
C
0.116276
10
N
0.074692
11
O
-0.134876
12
O
-0.118174
13
H
0.180357
14
H
0.147525
15
H
0.181527
16
N
0.111300
17
O
-0.157122
18
O
-0.115068
19
O
-0.308169
20
H
0.162761
21
H
0.181792
22
H
0.182864
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
55.9519
72.0231
2
O
124.5159
166.1197
3
C*
178.1360
96.3724
4
C*
149.8599
186.3441
5
C*
168.1936
122.2966
6
C*
149.3115
215.6218
7
C*
149.4167
215.2101
8
C*
151.1298
211.7855
9
C*
169.9727
127.5117
10
N
-177.7493
345.6516
11
O
-403.2917
841.4973
12
O
-381.1109
821.7363
13
H*
9.3560
6.6232
14
H*
8.4245
5.9386
15
H*
9.5898
6.8420
16
N
-176.8349
344.6348
17
O
-394.7886
835.9597
18
O
-374.2151
816.2161
19
O
-163.6622
683.3730
20
H*
3.7358
7.6757
21
H*
4.1337
7.9846
22
H*
4.2818
8.1755
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN