GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-00-lpdoh2 3a-iprjohnphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2524
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H50O4P2Pd2
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: -2637.73479658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2141 0.4360 0.1758 0.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.0151 -300.4794 -312.2682 0.6966 15.2929 7.5957

JOB |

Energies

Energy Value Units
SCF Done: -2637.73479658 Eh
Zero-point correction 0.761937 Eh
Thermal correction to Energy 0.813742 Eh
Thermal correction to Enthalpy 0.814687 Eh
Thermal correction to Gibbs Free Energy 0.677123 Eh
Sum of electronic and zero-point Energies -2636.972860 Eh
Sum of electronic and thermal Energies -2636.921054 Eh
Sum of electronic and thermal Enthalpies -2636.920110 Eh
Sum of electronic and thermal Free Energies -2637.057674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2140 0.4360 0.1758 0.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.0155 -300.4794 -312.2682 0.6965 15.2929 7.5957

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