GENERAL INFO

Title: /9g-pet3/9g-pet3-18-t3-boh3/9g-pet3-18-t3-boh3-opt 9g-pet3-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2837
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H28BO5PPd
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: -1494.81693754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8203 0.3213 -2.3411 3.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3582 -158.4842 -164.7674 1.4037 1.6459 -1.6038

JOB |

Energies

Energy Value Units
SCF Done: -1494.81693754 Eh
Zero-point correction 0.415949 Eh
Thermal correction to Energy 0.446320 Eh
Thermal correction to Enthalpy 0.447264 Eh
Thermal correction to Gibbs Free Energy 0.353584 Eh
Sum of electronic and zero-point Energies -1494.400988 Eh
Sum of electronic and thermal Energies -1494.370618 Eh
Sum of electronic and thermal Enthalpies -1494.369674 Eh
Sum of electronic and thermal Free Energies -1494.463353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8203 0.3213 -2.3410 3.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3582 -158.4842 -164.7674 1.4038 1.6459 -1.6038

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