GENERAL INFO

Title: /3c-pipr3/3c-pipr3-00-lpdoh2/3c-pipr3-00-lpdoh2-opt 3c-pipr3-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5033
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C18H46O4P2Pd2
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: -1950.67397660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8719 -0.9068 1.4841 1.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1766 -214.9541 -207.0610 7.6964 -6.9046 0.8344

JOB |

Energies

Energy Value Units
SCF Done: -1950.67397660 Eh
Zero-point correction 0.609632 Eh
Thermal correction to Energy 0.651364 Eh
Thermal correction to Enthalpy 0.652308 Eh
Thermal correction to Gibbs Free Energy 0.537275 Eh
Sum of electronic and zero-point Energies -1950.064344 Eh
Sum of electronic and thermal Energies -1950.022612 Eh
Sum of electronic and thermal Enthalpies -1950.021668 Eh
Sum of electronic and thermal Free Energies -1950.136701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8719 -0.9068 1.4842 1.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1766 -214.9541 -207.0611 7.6964 -6.9046 0.8344

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