GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-16-t2-h2o 9f-pcpr3-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/388
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H28BO5PPd
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: -1608.82936673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6363 -1.5558 -2.1453 4.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1749 -174.5200 -184.7741 3.8187 5.5157 -5.8706

JOB |

Energies

Energy Value Units
SCF Done: -1608.82936673 Eh
Zero-point correction 0.433593 Eh
Thermal correction to Energy 0.464731 Eh
Thermal correction to Enthalpy 0.465675 Eh
Thermal correction to Gibbs Free Energy 0.370792 Eh
Sum of electronic and zero-point Energies -1608.395773 Eh
Sum of electronic and thermal Energies -1608.364636 Eh
Sum of electronic and thermal Enthalpies -1608.363692 Eh
Sum of electronic and thermal Free Energies -1608.458575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6363 -1.5558 -2.1453 4.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1747 -174.5200 -184.7741 3.8186 5.5157 -5.8706

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