GENERAL INFO

Title: ts-ch3hcooo-ch3-ptmincomplex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67001
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H22O3P2Pt
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1346.07995360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8075 3.7931 10.9951 13.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1092 -92.4833 -144.2702 -6.0617 -21.7620 7.5538

JOB |

Energies

Energy Value Units
SCF Done: -1346.07995360 Eh
Zero-point correction 0.291808 Eh
Thermal correction to Energy 0.315578 Eh
Thermal correction to Enthalpy 0.316522 Eh
Thermal correction to Gibbs Free Energy 0.235068 Eh
Sum of electronic and zero-point Energies -1345.788146 Eh
Sum of electronic and thermal Energies -1345.764376 Eh
Sum of electronic and thermal Enthalpies -1345.763432 Eh
Sum of electronic and thermal Free Energies -1345.844886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8075 3.7932 10.9951 13.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1092 -92.4833 -144.2702 -6.0617 -21.7620 7.5538

Report data Creative Commons License
This HTML file Creative Commons License