GENERAL INFO

Title: /Ru-PMe-OAc-Cl I3m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C17H28O3P2Ru
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm - 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: -1667.79712378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8142 1.5788 4.4910 6.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3583 -148.0608 -163.2260 -1.7300 -3.3130 2.6034

JOB |

Energies

Energy Value Units
SCF Done: -1667.79712378 Eh
Zero-point correction 0.415592 Eh
Thermal correction to Energy 0.446418 Eh
Thermal correction to Enthalpy 0.447363 Eh
Thermal correction to Gibbs Free Energy 0.353488 Eh
Sum of electronic and zero-point Energies -1667.381531 Eh
Sum of electronic and thermal Energies -1667.350705 Eh
Sum of electronic and thermal Enthalpies -1667.349761 Eh
Sum of electronic and thermal Free Energies -1667.443636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8142 1.5788 4.4910 6.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3582 -148.0608 -163.2260 -1.7300 -3.3130 2.6034

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