GENERAL INFO

Title: /3b-potol3/3b-potol3-00-lpdoh2/3b-potol3-00-lpdoh2-opt 3b-potol3-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5087
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H46O4P2Pd2
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: -2863.55715867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0214 -0.2542 -0.2691 0.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.9020 -333.6194 -310.0791 12.9322 0.8902 7.9475

JOB |

Energies

Energy Value Units
SCF Done: -2863.55715867 Eh
Zero-point correction 0.753049 Eh
Thermal correction to Energy 0.806774 Eh
Thermal correction to Enthalpy 0.807718 Eh
Thermal correction to Gibbs Free Energy 0.664795 Eh
Sum of electronic and zero-point Energies -2862.804110 Eh
Sum of electronic and thermal Energies -2862.750385 Eh
Sum of electronic and thermal Enthalpies -2862.749441 Eh
Sum of electronic and thermal Free Energies -2862.892364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0214 -0.2542 -0.2691 0.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.9019 -333.6192 -310.0790 12.9321 0.8901 7.9476

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