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The 6-31G basis set was used for
the optimized
geometry due to the fact that it gave the highest
correlation between the literature values of the
bond lenghts and dipole moments and the experimental
values calculated.
Calculated Bond Length : 1.194824 A
Literature Value: 1.208 A
Calculated Dipole Moment: 0.0 Debye
Literature Value: 0.0 Debye
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O2
Electron Density
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O2
Electrostatic Potential
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O2 HOMO
Diagram
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Click on image to view enlarged
graph of
energy as a function of bond length.
It can be clearly seen from the graph that a larger
basis set leads to a lower potential energy curve.
In this graph the 6-311G basis set gives the lowest
potential energy curve.
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