GENERAL INFO

Title: /3a-pph3/3a-pph3-10-ts-c3-c4/3a-pph3-10-ts-c3-c4-opt 3a-pph3-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5199
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H25O2PPd
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: -1699.16816928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1167 -0.7721 -5.1836 5.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6199 -196.4190 -204.0865 6.8333 3.6945 -6.6753

JOB |

Energies

Energy Value Units
SCF Done: -1699.16816928 Eh
Zero-point correction 0.435176 Eh
Thermal correction to Energy 0.465028 Eh
Thermal correction to Enthalpy 0.465972 Eh
Thermal correction to Gibbs Free Energy 0.373114 Eh
Sum of electronic and zero-point Energies -1698.732993 Eh
Sum of electronic and thermal Energies -1698.703141 Eh
Sum of electronic and thermal Enthalpies -1698.702197 Eh
Sum of electronic and thermal Free Energies -1698.795055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1166 -0.7721 -5.1836 5.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6199 -196.4190 -204.0864 6.8333 3.6944 -6.6754

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