GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-09-c3/9d-mejohnphos-09-c3-opt 9d-mejohnphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3035
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H25O2PPd
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: -1547.08294911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4537 3.4329 0.2522 4.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5367 -182.1108 -178.5078 -3.7038 -4.5917 1.7894

JOB |

Energies

Energy Value Units
SCF Done: -1547.08294911 Eh
Zero-point correction 0.413908 Eh
Thermal correction to Energy 0.442414 Eh
Thermal correction to Enthalpy 0.443358 Eh
Thermal correction to Gibbs Free Energy 0.354125 Eh
Sum of electronic and zero-point Energies -1546.669041 Eh
Sum of electronic and thermal Energies -1546.640535 Eh
Sum of electronic and thermal Enthalpies -1546.639591 Eh
Sum of electronic and thermal Free Energies -1546.728824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4537 3.4329 0.2522 4.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5368 -182.1109 -178.5078 -3.7037 -4.5917 1.7894

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