GENERAL INFO

Title: /3a-pph3/3a-pph3-25-ts-t5-t6/3a-pph3-25-ts-t5-t6-opt 3a-pph3-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5169
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H28BO5PPd
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1951.21876019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9477 0.4190 -0.2846 2.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8466 -216.5747 -219.2487 4.4818 6.0616 -6.7966

JOB |

Energies

Energy Value Units
SCF Done: -1951.21876020 Eh
Zero-point correction 0.484070 Eh
Thermal correction to Energy 0.519558 Eh
Thermal correction to Enthalpy 0.520502 Eh
Thermal correction to Gibbs Free Energy 0.414676 Eh
Sum of electronic and zero-point Energies -1950.734690 Eh
Sum of electronic and thermal Energies -1950.699203 Eh
Sum of electronic and thermal Enthalpies -1950.698258 Eh
Sum of electronic and thermal Free Energies -1950.804084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9477 0.4191 -0.2846 2.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8468 -216.5748 -219.2487 4.4818 6.0614 -6.7966

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