WebMO Job Summary

262048: C19H18O trans cis dialdol product C1, 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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -810.303565059 Hartree
Dipole Moment 1.9723 Debye
Server class (262993)
CPU time 5525 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.6088661 0.05366599649
b 0.0872968 0.00291190781
c 0.0828889 0.00276487609

Partial Charges

Atom Symbol Charge
1 C -0.434851  
2 C 0.623248  
3 C -0.578713  
4 C 0.041549  
5 C 1.025295  
6 C -0.773413  
7 C -0.083897  
8 H 0.081003  
9 H 0.170324  
10 C -0.330297  
11 C -0.246308  
12 C 0.438634  
13 C -0.100673  
14 C -0.160142  
15 C 0.530431  
16 C -0.093256  
17 C -0.571833  
18 C 0.599492  
19 C -0.386551  
20 C -0.394073  
21 H 0.083675  
22 H 0.082488  
23 C -0.509499  
24 H 0.138371  
25 H 0.118429  
26 H 0.138436  
27 H 0.081620  
28 H 0.091716  
29 H 0.127218  
30 H 0.074297  
31 O -0.497624  
32 H 0.076796  
33 H 0.084523  
34 H 0.082530  
35 H 0.079085  
36 H 0.143700  
37 H 0.119582  
38 H 0.128690  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 23.5505 40.3745
2 C* 149.7187 207.3213
3 C* 132.9561 156.8941
4 C* 141.3804 161.1511
5 C* 139.9535 194.5470
6 C* 139.9833 192.2401
7 C* 134.6029 167.4939
8 H* 7.6304 8.0140
9 H* 10.8694 9.9564
10 C* 154.2779 144.3610
11 C* 131.5079 106.9159
12 C* 191.4259 158.3683
13 C* 130.2113 124.8318
14 C* 150.9245 168.2149
15 C* 139.1803 195.2750
16 C* 139.8886 165.9605
17 C* 134.5729 157.7399
18 C* 148.3750 201.8436
19 C* 134.4934 169.0188
20 C* 129.5096 178.4105
21 H* 8.1340 8.3659
22 H* 7.4521 7.7306
23 C* 23.4222 40.7077
24 H* 2.6116 7.9227
25 H* 2.0713 7.1517
26 H* 2.6122 7.9243
27 H* 7.4318 7.0187
28 H* 7.6312 7.2227
29 H* 8.1779 8.0703
30 H* 7.2967 9.7118
31 O -224.3526 897.0108
32 H* 6.4367 9.1737
33 H* 6.9094 9.2810
34 H* 7.4831 7.1883
35 H* 7.4066 7.0835
36 H* 2.6734 8.0492
37 H* 2.1711 7.2847
38 H* 2.4729 7.3772
*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

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