Dear List Members,
I am building some simple molecules in Avogadro for a future lab
experiment. I built carbon dioxide by selecting carbon and a double bond
order, and I turned off the adjust hydrogens box. I created C = C = C, went
back and selected oxygen, and clicked on the outer carbon atoms to make
CO2. Once that was complete, I optimized the geometry using UFF. The bond
angle and lengths seem to be appropriate (180 degrees and 1.196 A for both
bonds), however the dipole moment seems abnormally large (7.893 D). The
patial charges seem right (-0.19 for each oxygen and 0.37 for the carbon
atom). Any ideas why I'm not getting close to a zero dipole moment?
Thanks,
Steve
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