GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-20-ts-t3-t4/3d-pcpt3-20-ts-t3-t4-opt 3d-pcpt3-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4925
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H37O2PPd
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: -1592.23658044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4213 -0.6965 -0.7315 2.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0157 -197.4619 -198.8719 1.4827 -4.5067 8.3155

JOB |

Energies

Energy Value Units
SCF Done: -1592.23658044 Eh
Zero-point correction 0.551636 Eh
Thermal correction to Energy 0.582964 Eh
Thermal correction to Enthalpy 0.583908 Eh
Thermal correction to Gibbs Free Energy 0.486481 Eh
Sum of electronic and zero-point Energies -1591.684944 Eh
Sum of electronic and thermal Energies -1591.653617 Eh
Sum of electronic and thermal Enthalpies -1591.652673 Eh
Sum of electronic and thermal Free Energies -1591.750100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4213 -0.6965 -0.7315 2.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0157 -197.4619 -198.8719 1.4828 -4.5067 8.3155

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