GENERAL INFO

Title: /9g-pet3/9g-pet3-00-lpdoh2 9g-pet3-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/361
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C12H34O4P2Pd2
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: -1715.28232567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0394 0.6889 1.2382 1.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7967 -170.8329 -169.0849 3.3788 -14.2223 3.8078

JOB |

Energies

Energy Value Units
SCF Done: -1715.28232567 Eh
Zero-point correction 0.444830 Eh
Thermal correction to Energy 0.478657 Eh
Thermal correction to Enthalpy 0.479602 Eh
Thermal correction to Gibbs Free Energy 0.378766 Eh
Sum of electronic and zero-point Energies -1714.837496 Eh
Sum of electronic and thermal Energies -1714.803668 Eh
Sum of electronic and thermal Enthalpies -1714.802724 Eh
Sum of electronic and thermal Free Energies -1714.903559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0394 0.6889 1.2382 1.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7967 -170.8329 -169.0849 3.3788 -14.2223 3.8078

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