GENERAL INFO

Title: /3a-pph3/3a-pph3-16-t2-h2o/3a-pph3-16-t2-h2o-opt 3a-pph3-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5187
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: -1951.24435961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3773 -1.2157 -1.8313 4.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1176 -216.3419 -217.9822 -0.9806 -2.6705 -5.7751

JOB |

Energies

Energy Value Units
SCF Done: -1951.24435961 Eh
Zero-point correction 0.488596 Eh
Thermal correction to Energy 0.525125 Eh
Thermal correction to Enthalpy 0.526069 Eh
Thermal correction to Gibbs Free Energy 0.415921 Eh
Sum of electronic and zero-point Energies -1950.755764 Eh
Sum of electronic and thermal Energies -1950.719234 Eh
Sum of electronic and thermal Enthalpies -1950.718290 Eh
Sum of electronic and thermal Free Energies -1950.828439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3773 -1.2157 -1.8313 4.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1178 -216.3418 -217.9821 -0.9805 -2.6706 -5.7751

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