GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-41-p1-boh3 9f-pcpr3-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/372
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H41BO4P2Pd
Calculation type: Geometry optimization Minimum
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: -2224.87758519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6510 3.8125 -4.5625 7.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1071 -239.6026 -247.5728 -2.4738 -4.5003 -2.0062

JOB |

Energies

Energy Value Units
SCF Done: -2224.87758519 Eh
Zero-point correction 0.622825 Eh
Thermal correction to Energy 0.664184 Eh
Thermal correction to Enthalpy 0.665129 Eh
Thermal correction to Gibbs Free Energy 0.547698 Eh
Sum of electronic and zero-point Energies -2224.254760 Eh
Sum of electronic and thermal Energies -2224.213401 Eh
Sum of electronic and thermal Enthalpies -2224.212457 Eh
Sum of electronic and thermal Free Energies -2224.329887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6510 3.8125 -4.5625 7.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1068 -239.6025 -247.5728 -2.4739 -4.5003 -2.0062

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