WebMO Job Summary
124435: 11. o,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
-869.052635447 Hartree
Dipole Moment
3.6925 Debye
Server
batch (126875)
CPU time
5034.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.0716487
0.03574635290
b
0.3336772
0.01113027333
c
0.2691091
0.00897651335
Partial Charges
Atom
Symbol
Charge
1
C
-0.266310
2
O
-0.202171
3
C
0.291788
4
C
1.177992
5
C
-0.550002
6
C
-0.449134
7
C
0.288507
8
C
-0.217257
9
C
-0.379180
10
H
0.168400
11
H
0.187441
12
N
-0.009316
13
O
-0.117494
14
O
-0.115019
15
H
0.217708
16
N
0.036877
17
O
-0.113287
18
O
-0.100721
19
O
-0.380131
20
H
0.168526
21
H
0.185001
22
H
0.177782
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
55.8573
73.0518
2
O
126.5034
165.7512
3
C*
181.0234
104.2839
4
C*
157.5966
195.6706
5
C*
171.8633
129.1934
6
C*
139.6894
194.5458
7
C*
168.4012
126.8998
8
C*
148.0078
216.3588
9
C*
152.2663
208.1382
10
H*
8.5981
8.4083
11
H*
9.7522
6.9582
12
N
-174.3999
345.8729
13
O
-368.2485
839.6750
14
O
-372.2084
841.2967
15
H*
9.8407
6.1429
16
N
-182.3204
353.7893
17
O
-409.6305
839.1089
18
O
-397.3871
839.1504
19
O
-164.7926
703.2972
20
H*
3.6148
7.7063
21
H*
3.8674
7.9202
22
H*
4.0951
8.1720
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER