GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-01-rxt/3h-ptbu3-01-rxt-opt 3h-ptbu3-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4665
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H38BO4PPd
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: -1653.86624494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2773 -2.5139 1.7631 4.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1874 -193.2356 -199.5992 0.4917 4.0305 -2.1560

JOB |

Energies

Energy Value Units
SCF Done: -1653.86624494 Eh
Zero-point correction 0.556416 Eh
Thermal correction to Energy 0.591406 Eh
Thermal correction to Enthalpy 0.592350 Eh
Thermal correction to Gibbs Free Energy 0.493720 Eh
Sum of electronic and zero-point Energies -1653.309828 Eh
Sum of electronic and thermal Energies -1653.274839 Eh
Sum of electronic and thermal Enthalpies -1653.273895 Eh
Sum of electronic and thermal Free Energies -1653.372525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2774 -2.5139 1.7631 4.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1875 -193.2356 -199.5992 0.4917 4.0304 -2.1560

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