WebMO Job Summary
556377: C8H9O2N phenacetin isomer 1, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
8
H
9
NO
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-515.479374983 Hartree
Dipole Moment
4.7399 Debye
Server
batch (569440)
CPU time
220.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.5888855
0.11971233446
b
0.5432568
0.01812109630
c
0.4732344
0.01578540045
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
23.6013
44.8403
2
C*
154.9708
93.2414
3
N
123.7370
105.9511
4
C*
126.0973
131.7576
5
C*
114.3928
159.9148
6
C*
110.0559
138.4074
7
C*
143.4969
127.3558
8
C*
105.8011
116.5229
9
C*
109.2950
122.7172
10
H*
5.9787
6.0602
11
H*
5.9649
4.7336
12
O
219.0637
54.1961
13
H*
3.2048
12.4211
14
H*
6.6581
4.9995
15
H*
8.5909
9.2147
16
H*
5.4291
7.8116
17
O
-81.6355
613.1342
18
H*
1.5983
7.0550
19
H*
1.9599
5.5610
20
H*
1.9599
5.5610
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN