Mark 45 this is right
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Mark 45 this is right Document Transcript

  • 1. Job type: Single-point energy calculation plus second derivatives, including harmonic vibrational analysis Method: Hartree-Fock (HF) Basis set: STO-3G SCF Type: Restricted Open-shell Hartree-Fock (ROHF) Stoichiometric formula: C12H9 Number of atoms: 21 Molecular multiplicity: 2 Molecular charge: 0 Dipole moment (Debye): 0.68 E(Hartree) = -453.9810242 E(kcal/mol) = -284877.63 Program terminated normally: Yes -----------------ADDITIONAL INFORMATION----------------- ---Thermochemistry at 298.15 K--- ZPE (Hartree/molecule) = 0.197373 ZPE (kcal/mol) = 123.854 E (kcal/mol) = 128.504 H (kcal/mol) = 129.096 G (kcal/mol) = 102.874 S (cal/mol-K) = 87.950
  • 2. ---Calculated Charges--- Atom Mulliken Lowdin 1 C -0.05 -0.03 2 C -0.08 -0.05 3 C -0.00 -0.00 4 C -0.01 -0.02 5 C -0.13 -0.05 6 H +0.06 +0.03 7 H +0.06 +0.03 8 H +0.08 +0.05 9 H +0.08 +0.05 10 C +0.03 +0.02 11 C -0.09 -0.05 12 C -0.07 -0.04 13 C -0.01 -0.01 14 C +0.02 +0.02 15 C -0.10 -0.06 16 H +0.06 +0.03 17 H +0.06 +0.03 18 H +0.06 +0.03 19 C -0.13 -0.06 20 H +0.08 +0.04 21 H +0.08 +0.04