WebMO Job Summary
124428: 11. p-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
CS
Basis
6-311+G(2d,p)
RM062X Energy
-664.572021595 Hartree
Dipole Moment
4.5259 Debye
Server
batch (126868)
CPU time
2326.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.7693623
0.09237598299
b
0.3654085
0.01218871557
c
0.3234707
0.01078982114
Partial Charges
Atom
Symbol
Charge
1
C
-0.238161
2
O
-0.292724
3
C
0.519068
4
C
0.624329
5
C
-0.501812
6
C
-0.152169
7
C
0.219617
8
C
-0.146104
9
C
-0.501999
10
H
0.162844
11
H
0.177782
12
N
-0.024328
13
O
-0.122834
14
O
-0.124629
15
H
0.179684
16
H
0.171884
17
O
-0.459208
18
H
0.162514
19
H
0.173123
20
H
0.173123
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
54.6793
69.4167
2
O
141.1919
164.0858
3
C*
179.9186
94.8015
4
C*
156.5869
192.9055
5
C*
152.1618
223.7295
6
C*
144.0140
207.2223
7
C*
170.1928
133.4651
8
C*
142.8761
208.5309
9
C*
150.3478
215.8537
10
H*
8.9805
9.5657
11
H*
9.5168
6.9966
12
N
-180.0003
354.4611
13
O
-369.0954
840.3392
14
O
-367.6570
837.9183
15
H*
9.2801
6.3813
16
H*
9.4037
8.9557
17
O
-134.1874
715.7339
18
H*
3.7904
7.3897
19
H*
3.9812
8.1901
20
H*
3.9812
8.1901
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
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