GENERAL INFO

Title: /9g-pet3/9g-pet3-42-p1/9g-pet3-42-p1-opt 9g-pet3-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2823
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H38OP2Pd
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: -1744.78742953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5302 4.3713 -2.1834 6.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6738 -191.0907 -183.0224 -0.1756 0.8263 0.6648

JOB |

Energies

Energy Value Units
SCF Done: -1744.78742953 Eh
Zero-point correction 0.536901 Eh
Thermal correction to Energy 0.571772 Eh
Thermal correction to Enthalpy 0.572716 Eh
Thermal correction to Gibbs Free Energy 0.469395 Eh
Sum of electronic and zero-point Energies -1744.250528 Eh
Sum of electronic and thermal Energies -1744.215657 Eh
Sum of electronic and thermal Enthalpies -1744.214713 Eh
Sum of electronic and thermal Free Energies -1744.318034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5302 4.3713 -2.1834 6.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6738 -191.0907 -183.0224 -0.1756 0.8263 0.6648

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