WebMO Job Summary
124427: 11. m-nitromethyl benzoate (NMR), 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
7
NO
4
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-664.57186366 Hartree
Dipole Moment
5.9942 Debye
Server
batch (126867)
CPU time
2414.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.9070598
0.06361266767
b
0.4380884
0.01461305608
c
0.3570500
0.01190990602
Partial Charges
Atom
Symbol
Charge
1
C
-0.240025
2
O
-0.305690
3
C
0.516021
4
C
0.442164
5
C
-0.328319
6
C
0.094328
7
C
0.067134
8
C
-0.393258
9
C
-0.323184
10
H
0.164495
11
H
0.139006
12
H
0.178645
13
N
-0.034889
14
O
-0.128900
15
O
-0.109620
16
H
0.212158
17
O
-0.458948
18
H
0.161868
19
H
0.173507
20
H
0.173507
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
54.3560
68.9284
2
O
144.0878
165.3446
3
C*
178.8116
95.8577
4
C*
151.7122
184.4606
5
C*
146.2368
218.5191
6
C*
169.0626
125.2764
7
C*
147.8680
214.6774
8
C*
148.4474
212.1740
9
C*
155.7956
226.1749
10
H*
9.2266
9.9911
11
H*
8.5681
6.9272
12
H*
9.5367
6.5776
13
N
-179.0319
354.8192
14
O
-359.3463
830.6961
15
O
-370.6640
843.6659
16
H*
10.4518
8.8135
17
O
-132.7693
705.6160
18
H*
3.6869
7.2661
19
H*
3.9558
8.1827
20
H*
3.9558
8.1827
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533