GENERAL INFO

Title: /Ru-PMe-OAc-Cl I4m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C25H34O3P2Ru
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1976.16639617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9798 -2.1327 -2.6860 4.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0729 -194.1786 -221.1723 -3.3243 21.2297 6.9621

JOB |

Energies

Energy Value Units
SCF Done: -1976.16639617 Eh
Zero-point correction 0.533649 Eh
Thermal correction to Energy 0.571236 Eh
Thermal correction to Enthalpy 0.572180 Eh
Thermal correction to Gibbs Free Energy 0.464083 Eh
Sum of electronic and zero-point Energies -1975.632747 Eh
Sum of electronic and thermal Energies -1975.595160 Eh
Sum of electronic and thermal Enthalpies -1975.594216 Eh
Sum of electronic and thermal Free Energies -1975.702314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9798 -2.1327 -2.6860 4.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0729 -194.1786 -221.1723 -3.3243 21.2297 6.9621

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