WebMO Job Summary
697487: Shono product (R)-syn, NMR - Gaussian
Raw Output
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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
19
NO
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-672.955684392 Hartree
Dipole Moment
2.0570 Debye
Server
batch (710954)
CPU time
652.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.2278397
0.04095632386
b
0.4159141
0.01387340104
c
0.3574558
0.01192344205
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
46.7136
39.9635
2
N
141.3326
105.5016
3
C*
87.4764
33.9909
4
C*
34.2129
24.7096
5
C*
25.7041
20.9815
6
H*
2.2354
8.7066
7
H*
1.5806
10.1070
8
H*
1.5594
8.6611
9
H*
1.8023
9.1931
10
H*
5.1024
3.1047
11
O
266.5274
87.9925
12
C*
54.4368
68.8867
13
H*
3.2671
7.8636
14
H*
3.3010
9.1829
15
H*
3.4388
6.4071
16
C*
146.1822
60.2240
17
O
146.4083
77.9197
18
C*
78.5748
68.4150
19
C*
24.9908
34.9475
20
H*
1.1372
6.7764
21
H*
0.9419
8.4381
22
H*
2.7917
5.8762
23
C*
31.0104
42.2866
24
H*
1.3849
6.9019
25
H*
1.3459
6.9121
26
H*
0.9989
8.0814
27
C*
25.4952
35.3683
28
H*
1.0475
6.8508
29
H*
2.7287
5.8236
30
H*
0.9279
8.5023
31
O
54.4828
366.4490
32
H*
3.3106
6.6799
33
H*
3.1903
6.9494
*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
IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS