GENERAL INFO

Title: /3a-pph3/3a-pph3-42-p1/3a-pph3-42-p1-opt 3a-pph3-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5161
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H38OP2Pd
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: -2657.65352435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6129 5.7400 -0.6577 6.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.5965 -314.4217 -288.1960 0.7030 1.6113 4.5910

JOB |

Energies

Energy Value Units
SCF Done: -2657.65352435 Eh
Zero-point correction 0.683908 Eh
Thermal correction to Energy 0.729824 Eh
Thermal correction to Enthalpy 0.730768 Eh
Thermal correction to Gibbs Free Energy 0.600299 Eh
Sum of electronic and zero-point Energies -2656.969616 Eh
Sum of electronic and thermal Energies -2656.923700 Eh
Sum of electronic and thermal Enthalpies -2656.922756 Eh
Sum of electronic and thermal Free Energies -2657.053225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6129 5.7399 -0.6578 6.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.5970 -314.4218 -288.1961 0.7030 1.6113 4.5910

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