GENERAL INFO

Title: /Ru-PMe-OAc-Cl 2m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C15H25ClOP2Ru
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: -1899.63100088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8880 0.0305 -1.3002 2.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7454 -133.0908 -160.2078 -2.0271 5.3146 -0.4770

JOB |

Energies

Energy Value Units
SCF Done: -1899.63100088 Eh
Zero-point correction 0.369194 Eh
Thermal correction to Energy 0.396136 Eh
Thermal correction to Enthalpy 0.397080 Eh
Thermal correction to Gibbs Free Energy 0.312316 Eh
Sum of electronic and zero-point Energies -1899.261807 Eh
Sum of electronic and thermal Energies -1899.234865 Eh
Sum of electronic and thermal Enthalpies -1899.233921 Eh
Sum of electronic and thermal Free Energies -1899.318685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8880 0.0305 -1.3002 2.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7454 -133.0908 -160.2078 -2.0271 5.3146 -0.4770

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