WebMO Job Summary
385089: C19H18O3 double-aldol condensation product, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
19
H
18
O
3
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-960.775112589 Hartree
Dipole Moment
1.5927 Debye
Server
class (386672)
CPU time
3664 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.2905242
0.04304725371
b
0.0597008
0.00199140433
c
0.0571026
0.00190473771
Partial Charges
Atom
Symbol
Charge
1
C
-0.161298
2
O
-0.442798
3
C
0.269413
4
C
-0.130523
5
C
-0.203580
6
C
0.739188
7
C
-0.501796
8
C
-0.286882
9
H
0.092162
10
H
0.085149
11
C
-0.024555
12
C
-0.011768
13
C
0.101629
14
C
-0.011768
15
C
-0.024555
16
C
0.739188
17
C
-0.203580
18
C
-0.130523
19
C
0.269413
20
C
-0.286882
21
C
-0.501796
22
H
0.085149
23
H
0.092162
24
O
-0.442798
25
C
-0.161298
26
H
0.139342
27
H
0.135560
28
H
0.135560
29
H
0.088233
30
H
0.092335
31
H
0.125433
32
H
0.069525
33
O
-0.519029
34
H
0.069525
35
H
0.125433
36
H
0.092335
37
H
0.088233
38
H
0.139342
39
H
0.135560
40
H
0.135560
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
56.1807
74.2102
2
O
212.0926
90.7419
3
C*
169.3046
142.1170
4
C*
112.4423
154.8475
5
C*
141.1603
168.5280
6
C*
134.4349
186.3179
7
C*
131.3523
180.1918
8
C*
123.1184
147.7120
9
H*
7.1907
6.6747
10
H*
8.1223
8.1663
11
C*
149.5255
168.0447
12
C*
127.5069
120.3566
13
C*
189.7756
158.6928
14
C*
127.5069
120.3566
15
C*
149.5255
168.0447
16
C*
134.4349
186.3179
17
C*
141.1603
168.5280
18
C*
112.4423
154.8475
19
C*
169.3046
142.1170
20
C*
123.1184
147.7120
21
C*
131.3523
180.1918
22
H*
8.1223
8.1663
23
H*
7.1907
6.6747
24
O
212.0926
90.7419
25
C*
56.1807
74.2102
26
H*
4.0331
7.9218
27
H*
3.7286
7.9111
28
H*
3.7286
7.9111
29
H*
6.9055
7.8223
30
H*
7.6401
7.3987
31
H*
8.1586
8.1054
32
H*
7.0460
9.6804
33
O
-189.6485
909.0308
34
H*
7.0460
9.6804
35
H*
8.1586
8.1054
36
H*
7.6401
7.3987
37
H*
6.9055
7.8223
38
H*
4.0331
7.9218
39
H*
3.7286
7.9111
40
H*
3.7286
7.9111
*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
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