GENERAL INFO

Title: ts-ch3hcooo-ch3-pdmincomplex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67005
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H22O3P2Pd
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: -1354.59629883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0247 3.8522 11.2955 13.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9778 -92.6516 -140.8967 -5.6659 -21.9856 7.7456

JOB |

Energies

Energy Value Units
SCF Done: -1354.59629883 Eh
Zero-point correction 0.290821 Eh
Thermal correction to Energy 0.314843 Eh
Thermal correction to Enthalpy 0.315788 Eh
Thermal correction to Gibbs Free Energy 0.234459 Eh
Sum of electronic and zero-point Energies -1354.305478 Eh
Sum of electronic and thermal Energies -1354.281456 Eh
Sum of electronic and thermal Enthalpies -1354.280511 Eh
Sum of electronic and thermal Free Energies -1354.361839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0247 3.8522 11.2955 13.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9778 -92.6516 -140.8967 -5.6659 -21.9856 7.7456

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