GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-10-ts-c3-c4/3d-pcpt3-10-ts-c3-c4-opt 3d-pcpt3-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4945
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: -1592.24499978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2716 -3.3961 -2.0450 5.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7168 -205.0726 -191.2667 -1.7459 3.0480 -3.7374

JOB |

Energies

Energy Value Units
SCF Done: -1592.24499978 Eh
Zero-point correction 0.552290 Eh
Thermal correction to Energy 0.583164 Eh
Thermal correction to Enthalpy 0.584108 Eh
Thermal correction to Gibbs Free Energy 0.490214 Eh
Sum of electronic and zero-point Energies -1591.692710 Eh
Sum of electronic and thermal Energies -1591.661836 Eh
Sum of electronic and thermal Enthalpies -1591.660892 Eh
Sum of electronic and thermal Free Energies -1591.754786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2716 -3.3961 -2.0450 5.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7168 -205.0727 -191.2667 -1.7459 3.0480 -3.7374

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