GENERAL INFO

Title: /2c-pph3/2c-pph3-00-lpdoh2 2c-pph3-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2101
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H34O4P2Pd2
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: -2628.13954857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7270 1.2153 -2.7406 3.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7964 -278.8883 -280.9320 12.8372 12.9462 7.3878

JOB |

Energies

Energy Value Units
SCF Done: -2628.13954857 Eh
Zero-point correction 0.592473 Eh
Thermal correction to Energy 0.637287 Eh
Thermal correction to Enthalpy 0.638231 Eh
Thermal correction to Gibbs Free Energy 0.507641 Eh
Sum of electronic and zero-point Energies -2627.547076 Eh
Sum of electronic and thermal Energies -2627.502262 Eh
Sum of electronic and thermal Enthalpies -2627.501318 Eh
Sum of electronic and thermal Free Energies -2627.631907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7270 1.2152 -2.7406 3.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7964 -278.8884 -280.9320 12.8373 12.9462 7.3878

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