WebMO Job Summary
556378: C8H9O2N phenacetin isomer 2, 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
-515.479979549 Hartree
Dipole Moment
2.1144 Debye
Server
batch (569441)
CPU time
219.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.5920955
0.11981940853
b
0.5431695
0.01811818428
c
0.4732236
0.01578504020
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
23.5999
44.8746
2
C*
155.1770
93.5468
3
N
123.5678
105.6953
4
C*
125.9236
131.5080
5
C*
113.2407
156.7373
6
C*
107.9218
120.1967
7
C*
143.5022
127.4709
8
C*
107.9197
134.3998
9
C*
110.8010
125.8588
10
H*
6.1226
5.9907
11
H*
6.5160
4.8223
12
O
219.5128
54.6551
13
H*
3.2885
12.5722
14
H*
6.1110
4.8656
15
H*
8.4680
9.3634
16
H*
5.4684
7.6843
17
O
-81.1564
612.2016
18
H*
1.5920
7.0271
19
H*
1.9682
5.5913
20
H*
1.9682
5.5913
*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
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