GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-10-ts-c3-c4 9d-mejohnphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/511
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H25O2PPd
Calculation type: Geometry optimization TS
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: -1547.03372687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0017 -3.0868 -0.1790 5.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5969 -185.2609 -170.0051 4.5424 -4.2723 -0.3600

JOB |

Energies

Energy Value Units
SCF Done: -1547.03372687 Eh
Zero-point correction 0.409022 Eh
Thermal correction to Energy 0.437259 Eh
Thermal correction to Enthalpy 0.438203 Eh
Thermal correction to Gibbs Free Energy 0.350606 Eh
Sum of electronic and zero-point Energies -1546.624704 Eh
Sum of electronic and thermal Energies -1546.596468 Eh
Sum of electronic and thermal Enthalpies -1546.595524 Eh
Sum of electronic and thermal Free Energies -1546.683121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0017 -3.0869 -0.1790 5.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5970 -185.2609 -170.0052 4.5424 -4.2723 -0.3601

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