GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-25-ts-t5-t6/3d-pcpt3-25-ts-t5-t6-opt 3d-pcpt3-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4915
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H40BO5PPd
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: -1844.29466486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2931 0.2804 -0.8373 0.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8695 -218.5859 -216.3311 2.3564 1.1395 3.0355

JOB |

Energies

Energy Value Units
SCF Done: -1844.29466486 Eh
Zero-point correction 0.601099 Eh
Thermal correction to Energy 0.637767 Eh
Thermal correction to Enthalpy 0.638711 Eh
Thermal correction to Gibbs Free Energy 0.530527 Eh
Sum of electronic and zero-point Energies -1843.693566 Eh
Sum of electronic and thermal Energies -1843.656898 Eh
Sum of electronic and thermal Enthalpies -1843.655954 Eh
Sum of electronic and thermal Free Energies -1843.764138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2931 0.2804 -0.8373 0.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8692 -218.5859 -216.3311 2.3563 1.1395 3.0355

Report data Creative Commons License
This HTML file Creative Commons License