GENERAL INFO

Title: /3h-ruphos/3h-ruphos-00-lpdoh2 3h-ruphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2448
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C60H90O8P2Pd2
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: -3874.96338168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8715 1.1238 1.1807 3.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.6872 -460.8437 -466.3564 -9.1102 5.4494 2.2000

JOB |

Energies

Energy Value Units
SCF Done: -3874.96338168 Eh
Zero-point correction 1.364781 Eh
Thermal correction to Energy 1.445305 Eh
Thermal correction to Enthalpy 1.446249 Eh
Thermal correction to Gibbs Free Energy 1.248395 Eh
Sum of electronic and zero-point Energies -3873.598601 Eh
Sum of electronic and thermal Energies -3873.518077 Eh
Sum of electronic and thermal Enthalpies -3873.517133 Eh
Sum of electronic and thermal Free Energies -3873.714986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8715 1.1238 1.1807 3.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.6872 -460.8437 -466.3565 -9.1102 5.4493 2.2001

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