GENERAL INFO

Title: /3c-pipr3/3c-pipr3-40-ts-t2-p1/3c-pipr3-40-ts-t2-p1-opt 3c-pipr3-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4979
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H53BO4P2Pd
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: -2232.16891463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5409 2.4047 -1.4115 3.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5915 -249.2881 -250.9394 4.7626 0.8082 7.1418

JOB |

Energies

Energy Value Units
SCF Done: -2232.16891463 Eh
Zero-point correction 0.750322 Eh
Thermal correction to Energy 0.798114 Eh
Thermal correction to Enthalpy 0.799058 Eh
Thermal correction to Gibbs Free Energy 0.671882 Eh
Sum of electronic and zero-point Energies -2231.418592 Eh
Sum of electronic and thermal Energies -2231.370800 Eh
Sum of electronic and thermal Enthalpies -2231.369856 Eh
Sum of electronic and thermal Free Energies -2231.497032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5409 2.4047 -1.4115 3.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5913 -249.2880 -250.9394 4.7626 0.8084 7.1418

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