GENERAL INFO

Title: /Ru-PMe-OAc-Cl TS-3m-I3m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C17H28O3P2Ru
Calculation type: Geometry optimization TS
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: -1667.78161935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6164 -2.1904 3.3723 5.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4522 -146.4617 -163.6721 11.4924 0.1795 16.4315

JOB |

Energies

Energy Value Units
SCF Done: -1667.78161935 Eh
Zero-point correction 0.413921 Eh
Thermal correction to Energy 0.445199 Eh
Thermal correction to Enthalpy 0.446143 Eh
Thermal correction to Gibbs Free Energy 0.349822 Eh
Sum of electronic and zero-point Energies -1667.367698 Eh
Sum of electronic and thermal Energies -1667.336420 Eh
Sum of electronic and thermal Enthalpies -1667.335476 Eh
Sum of electronic and thermal Free Energies -1667.431798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6164 -2.1904 3.3723 5.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4522 -146.4616 -163.6721 11.4924 0.1796 16.4315

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