GENERAL INFO

Title: /3c-pipr3/3c-pipr3-41-p1-boh3/3c-pipr3-41-p1-boh3-opt 3c-pipr3-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4977
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H53BO4P2Pd
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: -2232.22883482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0718 4.1089 -5.5420 7.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3418 -246.8631 -263.1019 2.0085 4.8038 2.8602

JOB |

Energies

Energy Value Units
SCF Done: -2232.22883482 Eh
Zero-point correction 0.752966 Eh
Thermal correction to Energy 0.800739 Eh
Thermal correction to Enthalpy 0.801684 Eh
Thermal correction to Gibbs Free Energy 0.674321 Eh
Sum of electronic and zero-point Energies -2231.475869 Eh
Sum of electronic and thermal Energies -2231.428095 Eh
Sum of electronic and thermal Enthalpies -2231.427151 Eh
Sum of electronic and thermal Free Energies -2231.554514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0718 4.1089 -5.5420 7.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3422 -246.8632 -263.1019 2.0085 4.8038 2.8602

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