GENERAL INFO

Title: ts-ch3coo-ch3-ptmincomplex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67083
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H24O2P2Pt
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1310.26508523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9942 0.1366 8.5334 8.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9781 -87.9776 -136.3105 -0.9628 2.0967 10.3357

JOB |

Energies

Energy Value Units
SCF Done: -1310.26508523 Eh
Zero-point correction 0.316119 Eh
Thermal correction to Energy 0.340464 Eh
Thermal correction to Enthalpy 0.341408 Eh
Thermal correction to Gibbs Free Energy 0.258371 Eh
Sum of electronic and zero-point Energies -1309.948966 Eh
Sum of electronic and thermal Energies -1309.924621 Eh
Sum of electronic and thermal Enthalpies -1309.923677 Eh
Sum of electronic and thermal Free Energies -1310.006714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9942 0.1366 8.5334 8.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9781 -87.9776 -136.3105 -0.9628 2.0967 10.3357

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