WebMO Job Summary

672937: C17H14O UW-Bootcamp cis,cis-dibenzylacetone, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry C17H14O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -731.635981153 Hartree
Dipole Moment 1.1527 Debye
Server batch (686274)
CPU time 4460.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.1162805 0.03723510950
b 0.1596348 0.00532484376
c 0.1396622 0.00465862954

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 193.7345 155.8385
2 C* 134.2472 110.5620
3 C* 154.6139 143.3208
4 C* 142.4376 197.3644
5 C* 140.0655 193.2725
6 C* 133.7837 184.3977
7 C* 137.0329 190.9306
8 C* 132.2331 179.7550
9 C* 141.2523 164.8791
10 H* 7.6296 7.2096
11 H* 7.6162 5.3680
12 H* 7.7633 5.4079
13 H* 7.8434 6.2009
14 H* 11.0049 9.3156
15 H* 6.9498 9.0952
16 H* 6.6298 9.2823
17 C* 134.2472 110.5620
18 C* 154.6139 143.3208
19 C* 142.4376 197.3644
20 C* 140.0655 193.2725
21 C* 133.7837 184.3977
22 C* 137.0329 190.9306
23 C* 132.2331 179.7550
24 C* 141.2523 164.8791
25 H* 7.6296 7.2096
26 H* 7.6162 5.3680
27 H* 7.7633 5.4079
28 H* 7.8434 6.2009
29 H* 11.0049 9.3156
30 H* 6.9498 9.0952
31 H* 6.6298 9.2823
32 O -255.0751 882.1450
*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

HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU