WebMO Job Summary
124431: 11. m,p-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
-869.047492421 Hartree
Dipole Moment
7.8143 Debye
Server
batch (126871)
CPU time
4899.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.0883294
0.03630276116
b
0.3103912
0.01035353598
c
0.2504702
0.00835478656
Partial Charges
Atom
Symbol
Charge
1
C
-0.240629
2
O
-0.295679
3
C
0.557716
4
C
0.493075
5
C
-0.280140
6
C
-0.072932
7
C
0.014890
8
C
0.037326
9
C
-0.520044
10
H
0.172184
11
H
0.170842
12
N
0.082281
13
O
-0.110695
14
O
-0.126751
15
N
0.068418
16
O
-0.132032
17
O
-0.095009
18
H
0.206919
19
O
-0.448129
20
H
0.165449
21
H
0.176561
22
H
0.176377
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
55.7653
71.0904
2
O
140.7359
169.5433
3
C*
178.9430
91.7655
4
C*
155.7579
185.3580
5
C*
148.3172
205.4927
6
C*
167.5672
133.3448
7
C*
169.7569
136.6979
8
C*
145.0094
196.6775
9
C*
153.8291
221.4026
10
H*
9.3321
9.7909
11
H*
8.6261
6.2840
12
N
-178.7239
344.8163
13
O
-407.0582
830.2924
14
O
-433.8508
866.2093
15
N
-179.6334
346.0682
16
O
-430.6737
856.9567
17
O
-408.9164
830.0056
18
H*
9.6942
8.4583
19
O
-139.6714
716.6379
20
H*
3.7897
7.3567
21
H*
4.0323
8.0614
22
H*
4.0307
8.0974
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"