GENERAL INFO

Title: /3b-potol3/3b-potol3-16-t2-h2o/3b-potol3-16-t2-h2o-opt 3b-potol3-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5055
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H34BO5PPd
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: -2068.95335572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2760 -2.2303 -0.0072 4.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9079 -242.6520 -232.5765 -3.7943 -2.0781 5.8301

JOB |

Energies

Energy Value Units
SCF Done: -2068.95335572 Eh
Zero-point correction 0.569381 Eh
Thermal correction to Energy 0.610181 Eh
Thermal correction to Enthalpy 0.611126 Eh
Thermal correction to Gibbs Free Energy 0.494809 Eh
Sum of electronic and zero-point Energies -2068.383975 Eh
Sum of electronic and thermal Energies -2068.343174 Eh
Sum of electronic and thermal Enthalpies -2068.342230 Eh
Sum of electronic and thermal Free Energies -2068.458547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2761 -2.2303 -0.0072 4.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9081 -242.6520 -232.5764 -3.7943 -2.0781 5.8301

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