WebMO Job Summary
556333: C10H13O2N ethyl phenacetin ether 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
10
H
13
NO
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-594.105843928 Hartree
Dipole Moment
2.2535 Debye
Server
batch (569396)
CPU time
299.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.8667805
0.09562550436
b
0.3055389
0.01019168067
c
0.2775555
0.00925825492
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
61.0942
55.3633
2
C*
15.9488
21.6480
3
H*
1.0416
9.0320
4
H*
1.5128
7.6614
5
H*
1.5128
7.6614
6
O
218.3937
62.4590
7
C*
146.3968
121.3255
8
C*
110.4691
132.9992
9
C*
110.4202
124.5104
10
C*
126.0120
130.7399
11
C*
113.1158
157.2481
12
C*
104.8029
144.0066
13
H*
6.3398
7.8372
14
H*
8.5255
9.8936
15
N
123.4995
106.1579
16
C*
155.0587
93.3513
17
C*
23.6142
44.9493
18
H*
1.5929
7.0701
19
H*
1.9735
5.6252
20
H*
1.9735
5.6252
21
O
-81.2909
612.4328
22
H*
5.4608
7.8483
23
H*
6.1260
6.1002
24
H*
6.5529
6.0977
25
H*
3.8198
5.5016
26
H*
3.8198
5.5016
*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
WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.