WebMO Job Summary
262047: C19H18O trans trans dialdol product C2v, 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
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-810.311102555 Hartree
Dipole Moment
3.6206 Debye
Server
class (262992)
CPU time
3070.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.3254951
0.04421375737
b
0.0823481
0.00274683695
c
0.0776056
0.00258864417
Partial Charges
Atom
Symbol
Charge
1
C
-0.484147
2
C
0.601224
3
C
-0.536410
4
C
-0.135598
5
C
0.518410
6
C
-0.378530
7
C
-0.418153
8
H
0.082267
9
H
0.082676
10
C
-0.174266
11
C
0.184620
12
C
0.285760
13
C
0.184620
14
C
-0.174266
15
C
0.518410
16
C
-0.135598
17
C
-0.536410
18
C
0.601224
19
C
-0.418153
20
C
-0.378530
21
H
0.082676
22
H
0.082267
23
C
-0.484147
24
H
0.138220
25
H
0.118575
26
H
0.138220
27
H
0.081747
28
H
0.092753
29
H
0.128602
30
H
0.071335
31
O
-0.508849
32
H
0.071335
33
H
0.128602
34
H
0.092753
35
H
0.081747
36
H
0.138220
37
H
0.118575
38
H
0.138220
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
23.2925
40.5245
2
C*
148.2491
202.4306
3
C*
134.7550
157.7168
4
C*
139.8197
166.4687
5
C*
139.2052
195.4735
6
C*
129.6332
177.9985
7
C*
134.4181
168.9875
8
H*
7.4690
7.8403
9
H*
8.1375
8.2541
10
C*
150.5838
168.3749
11
C*
128.7039
122.4875
12
C*
190.1018
158.6201
13
C*
128.7039
122.4875
14
C*
150.5838
168.3749
15
C*
139.2052
195.4735
16
C*
139.8197
166.4687
17
C*
134.7550
157.7168
18
C*
148.2491
202.4306
19
C*
134.4181
168.9875
20
C*
129.6332
177.9985
21
H*
8.1375
8.2541
22
H*
7.4690
7.8403
23
C*
23.2925
40.5245
24
H*
2.6010
7.8388
25
H*
2.0676
7.2012
26
H*
2.6010
7.8388
27
H*
7.4608
6.9779
28
H*
7.5930
7.1044
29
H*
8.2136
7.9866
30
H*
7.1842
9.5704
31
O
-200.5557
925.6158
32
H*
7.1842
9.5704
33
H*
8.2136
7.9866
34
H*
7.5930
7.1044
35
H*
7.4608
6.9779
36
H*
2.6010
7.8388
37
H*
2.0676
7.2012
38
H*
2.6010
7.8388
*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
ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL