Output analysis

Summary of BH3 molecule optimization.

• What is the file type?
  • output file: *log
• What is the calculation type?
  • Optimization
• What is the calculation method?
  • DFT calculation: B3LYP functional
• What is the basis set?
  • 3-21G
• What is the final energy in atomic units (au)?
  • -26.4622643291 A.U.
• What is the gradient?
  • 0.000045073
• What is the dipole moment?
  • 0.000 D
• What is the point group of your molecule?
  • D3H
• How long did the calculation take?
  • 13 sec (It depends on the performance of computer)