GENERAL INFO

Title: ts-ch3oTf-ptmincomplex_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66981
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H21F3O3P2PtS
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: -2043.36150289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0475 0.8169 -7.8608 11.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8255 -131.9883 -160.7741 -1.3784 8.0595 11.9731

JOB |

Energies

Energy Value Units
SCF Done: -2043.36150289 Eh
Zero-point correction 0.293939 Eh
Thermal correction to Energy 0.321453 Eh
Thermal correction to Enthalpy 0.322397 Eh
Thermal correction to Gibbs Free Energy 0.232345 Eh
Sum of electronic and zero-point Energies -2043.067564 Eh
Sum of electronic and thermal Energies -2043.040050 Eh
Sum of electronic and thermal Enthalpies -2043.039106 Eh
Sum of electronic and thermal Free Energies -2043.129158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0475 0.8169 -7.8608 11.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8255 -131.9883 -160.7741 -1.3784 8.0595 11.9731

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