WebMO Job Summary
124429: 11. o-nitromethyl 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
7
NO
4
Symmetry
C1
Basis
6-311+G(2d,p)
RM062X Energy
-664.562170518 Hartree
Dipole Moment
3.8202 Debye
Server
batch (126869)
CPU time
3053.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.1739843
0.03915990108
b
0.7697761
0.02567696683
c
0.5128073
0.01710541030
Partial Charges
Atom
Symbol
Charge
1
C
-0.265027
2
O
-0.220699
3
C
0.168728
4
C
1.347635
5
C
-0.698825
6
C
-0.068668
7
C
-0.246206
8
C
-0.072628
9
C
-0.488198
10
H
0.160496
11
H
0.139280
12
H
0.139007
13
H
0.167332
14
N
0.060132
15
O
-0.126163
16
O
-0.122590
17
O
-0.395822
18
H
0.164538
19
H
0.183023
20
H
0.174656
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
55.2387
71.8585
2
O
128.2613
164.6812
3
C*
183.4442
107.4349
4
C*
151.6561
188.7462
5
C*
172.2779
132.3421
6
C*
144.0100
200.7530
7
C*
151.0019
216.5067
8
C*
153.7461
224.0633
9
C*
151.5041
209.3900
10
H*
8.5617
8.3346
11
H*
8.4736
6.5751
12
H*
8.4288
6.1038
13
H*
8.7443
6.1898
14
N
-188.3849
365.1519
15
O
-411.3141
839.6913
16
O
-392.7146
830.3618
17
O
-158.8952
696.7138
18
H*
3.5266
7.6963
19
H*
3.7763
7.9134
20
H*
4.0227
8.1744
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
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