GENERAL INFO

Title: /2c-pph3/2c-pph3-06-c2-h2o 2c-pph3-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2089
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: -1951.27603250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4919 -5.3188 -0.7314 5.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8632 -223.8684 -214.1865 -2.7536 1.3094 3.3227

JOB |

Energies

Energy Value Units
SCF Done: -1951.27603250 Eh
Zero-point correction 0.489786 Eh
Thermal correction to Energy 0.525885 Eh
Thermal correction to Enthalpy 0.526829 Eh
Thermal correction to Gibbs Free Energy 0.418786 Eh
Sum of electronic and zero-point Energies -1950.786246 Eh
Sum of electronic and thermal Energies -1950.750147 Eh
Sum of electronic and thermal Enthalpies -1950.749203 Eh
Sum of electronic and thermal Free Energies -1950.857246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4919 -5.3187 -0.7314 5.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8633 -223.8685 -214.1867 -2.7537 1.3093 3.3227

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