Question: Repeat Prob. 15.57 for HCOOH using B3LYP/6-31G* calculations. In Prob. 15.57 Do HF/6-31G* geometry optimizations on two conformers of HCOOH, one with OCOH dihedral angle
Repeat Prob. 15.57 for HCOOH using B3LYP/6-31G* calculations.
In Prob. 15.57
Do HF/6-31G* geometry optimizations on two conformers of HCOOH, one with OCOH dihedral angle of 0o and one with 180o. Compare the predicted geometries and the dipole moments of the two conformers. What is the predicted energy difference at 0 K omitting zero-point energy?
In Prob. 15.57
Do HF/6-31G* geometry optimizations on two conformers of HCOOH, one with OCOH dihedral angle of 0o and one with 180o. Compare the predicted geometries and the dipole moments of the two conformers. What is the predicted energy difference at 0 K omitting zero-point energy?
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