WebMO Job Summary

262047: C19H18O trans trans dialdol product C2v, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C19H18O
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)
1H NMR Spectrum
13C 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