GENERAL INFO

Title: /3p-sphos/3p-sphos-00-lpdoh2/3p-sphos-00-lpdoh2-opt 3p-sphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4101
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C52H74O8P2Pd2
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: -3561.06561494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8839 1.2987 -0.8201 2.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.2034 -426.6842 -406.3389 2.5422 9.8753 -2.8826

JOB |

Energies

Energy Value Units
SCF Done: -3561.06561494 Eh
Zero-point correction 1.146847 Eh
Thermal correction to Energy 1.216089 Eh
Thermal correction to Enthalpy 1.217033 Eh
Thermal correction to Gibbs Free Energy 1.042072 Eh
Sum of electronic and zero-point Energies -3559.918768 Eh
Sum of electronic and thermal Energies -3559.849526 Eh
Sum of electronic and thermal Enthalpies -3559.848582 Eh
Sum of electronic and thermal Free Energies -3560.023543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8839 1.2988 -0.8200 2.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.2035 -426.6842 -406.3390 2.5422 9.8754 -2.8825

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