WebMO Job Summary
556332: C10H13O2N ethyl phenacetin ether 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
10
H
13
NO
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-594.105457847 Hartree
Dipole Moment
4.4374 Debye
Server
batch (569395)
CPU time
304.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.3166678
0.11063212938
b
0.2962928
0.00988326397
c
0.2733959
0.00911950560
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
60.9056
55.0055
2
C*
15.9246
21.6768
3
H*
1.0258
9.0086
4
H*
1.5334
7.6896
5
H*
1.5334
7.6896
6
O
218.4042
62.0129
7
C*
146.3759
121.1950
8
C*
112.5777
136.9774
9
C*
113.8390
158.1893
10
C*
126.3678
131.2290
11
C*
109.2659
123.0016
12
C*
102.7580
139.8196
13
H*
6.1936
7.7151
14
H*
6.0578
6.5279
15
N
123.6694
106.0730
16
C*
155.0274
92.9996
17
C*
23.6174
44.9162
18
H*
1.5968
7.1150
19
H*
1.9675
5.5761
20
H*
1.9675
5.5761
21
O
-81.4242
612.3914
22
H*
5.4612
8.0188
23
H*
8.5759
9.4070
24
H*
6.6950
6.2831
25
H*
3.7774
5.4803
26
H*
3.7774
5.4803
*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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