GENERAL INFO

Title: /2c-pph3/2c-pph3-24-t5 2c-pph3-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2054
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H28BO5PPd
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: -1951.22614802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1991 1.3891 2.0401 4.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4050 -215.7126 -218.7273 2.7999 1.4126 -4.5305

JOB |

Energies

Energy Value Units
SCF Done: -1951.22680302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8584 1.4792 2.3702 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7705 -215.6277 -220.6590 2.2211 -0.0620 -4.4586

JOB |

Energies

Energy Value Units
SCF Done: -1951.22680302 Eh
Zero-point correction 0.488642 Eh
Thermal correction to Energy 0.524691 Eh
Thermal correction to Enthalpy 0.525635 Eh
Thermal correction to Gibbs Free Energy 0.418333 Eh
Sum of electronic and zero-point Energies -1950.738161 Eh
Sum of electronic and thermal Energies -1950.702112 Eh
Sum of electronic and thermal Enthalpies -1950.701168 Eh
Sum of electronic and thermal Free Energies -1950.808470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8584 1.4793 2.3702 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7705 -215.6275 -220.6590 2.2210 -0.0621 -4.4585

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