GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-18-t3-boh3/3d-pcpt3-18-t3-boh3-opt 3d-pcpt3-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4929
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H40BO5PPd
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: -1844.32276914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2966 -2.7533 1.9019 4.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5737 -209.3586 -221.1696 2.0056 -2.7770 -2.5647

JOB |

Energies

Energy Value Units
SCF Done: -1844.32276914 Eh
Zero-point correction 0.605970 Eh
Thermal correction to Energy 0.643358 Eh
Thermal correction to Enthalpy 0.644302 Eh
Thermal correction to Gibbs Free Energy 0.533759 Eh
Sum of electronic and zero-point Energies -1843.716799 Eh
Sum of electronic and thermal Energies -1843.679411 Eh
Sum of electronic and thermal Enthalpies -1843.678467 Eh
Sum of electronic and thermal Free Energies -1843.789010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2966 -2.7533 1.9019 4.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5742 -209.3586 -221.1697 2.0057 -2.7770 -2.5647

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