GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-43-t3-lig/9d-mejohnphos-43-t3-lig-opt 9d-mejohnphos-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3001
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H40O2P2Pd
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: -2429.64673268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2802 1.3488 -4.3425 4.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.8158 -273.5368 -272.5241 -0.7002 -3.0863 9.4775

JOB |

Energies

Energy Value Units
SCF Done: -2429.64673268 Eh
Zero-point correction 0.656049 Eh
Thermal correction to Energy 0.700906 Eh
Thermal correction to Enthalpy 0.701850 Eh
Thermal correction to Gibbs Free Energy 0.576033 Eh
Sum of electronic and zero-point Energies -2428.990684 Eh
Sum of electronic and thermal Energies -2428.945827 Eh
Sum of electronic and thermal Enthalpies -2428.944882 Eh
Sum of electronic and thermal Free Energies -2429.070700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2802 1.3488 -4.3425 4.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.8158 -273.5368 -272.5241 -0.7002 -3.0863 9.4775

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