WebMO Job Summary

262026: C11H12O3 vanillin and acetone cis aldol condensation product, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C11H12O3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -652.241731464 Hartree
Dipole Moment 1.6145 Debye
Server class (262971)
CPU time 1841.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.6348980 0.05453432721
b 0.3150271 0.01050817296
c 0.2650097 0.00883977208

Partial Charges

Atom Symbol Charge
1 C -0.133353  
2 O -0.558529  
3 C 0.409654  
4 C -0.066572  
5 C 0.110925  
6 C 1.005867  
7 C -0.747036  
8 C -0.273796  
9 H 0.090324  
10 H 0.164412  
11 C -0.202131  
12 C -0.151301  
13 C 0.531103  
14 C -0.629582  
15 H 0.141698  
16 H 0.136962  
17 H 0.136962  
18 O -0.484576  
19 H 0.083385  
20 H 0.088123  
21 H 0.094106  
22 O -0.477952  
23 H 0.305556  
24 H 0.141150  
25 H 0.142300  
26 H 0.142300  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 56.6951 76.2501
2 O 234.7874 106.7746
3 C* 155.6306 124.3876
4 C* 152.4391 126.9040
5 C* 125.8829 129.4335
6 C* 135.7098 182.2323
7 C* 132.2855 180.1543
8 C* 112.2771 154.6766
9 H* 6.9659 8.0726
10 H* 10.1928 9.5589
11 C* 153.2025 145.7261
12 C* 125.4873 109.5355
13 C* 202.5205 172.4907
14 C* 34.6887 56.7752
15 H* 1.9348 5.5482
16 H* 2.4843 4.2975
17 H* 2.4843 4.2975
18 O -298.2837 917.2830
19 H* 6.2622 9.2184
20 H* 6.6898 9.3564
21 H* 7.1727 7.3055
22 O 231.6566 89.5145
23 H* 4.9853 13.0460
24 H* 4.1055 8.1159
25 H* 3.8717 8.2350
26 H* 3.8717 8.2350
*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

IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST"