GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-00-lpdoh2/3d-pcpt3-00-lpdoh2-opt 3d-pcpt3-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4965
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H58O4P2Pd2
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: -2414.29983212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 0.0050 -0.1552 0.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8980 -290.0464 -271.0432 -9.8719 -0.4334 -0.9923

JOB |

Energies

Energy Value Units
SCF Done: -2414.29983212 Eh
Zero-point correction 0.826857 Eh
Thermal correction to Energy 0.873089 Eh
Thermal correction to Enthalpy 0.874033 Eh
Thermal correction to Gibbs Free Energy 0.745213 Eh
Sum of electronic and zero-point Energies -2413.472975 Eh
Sum of electronic and thermal Energies -2413.426743 Eh
Sum of electronic and thermal Enthalpies -2413.425799 Eh
Sum of electronic and thermal Free Energies -2413.554619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 0.0049 -0.1552 0.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8982 -290.0465 -271.0432 -9.8719 -0.4334 -0.9924

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