GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-00-lpdoh2/3k-phjohnphos-00-lpdoh2-opt 3k-phjohnphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4425
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C48H42O4P2Pd2
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: -3089.38911146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9249 0.0781 -1.1902 2.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.6833 -352.5614 -347.7572 -1.9115 -10.0454 -6.4512

JOB |

Energies

Energy Value Units
SCF Done: -3089.38911146 Eh
Zero-point correction 0.749659 Eh
Thermal correction to Energy 0.804143 Eh
Thermal correction to Enthalpy 0.805088 Eh
Thermal correction to Gibbs Free Energy 0.655581 Eh
Sum of electronic and zero-point Energies -3088.639453 Eh
Sum of electronic and thermal Energies -3088.584968 Eh
Sum of electronic and thermal Enthalpies -3088.584024 Eh
Sum of electronic and thermal Free Energies -3088.733531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9249 0.0781 -1.1901 2.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.6837 -352.5614 -347.7574 -1.9116 -10.0453 -6.4512

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