GENERAL INFO

Title: /Ru-PMe-OAc-Cl TS-I4xm-5m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C25H34O3P2Ru
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: -1976.11817870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2619 -1.3752 2.1208 4.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5963 -192.7683 -213.0552 7.6875 -11.8469 7.5337

JOB |

Energies

Energy Value Units
SCF Done: -1976.11817871 Eh
Zero-point correction 0.529461 Eh
Thermal correction to Energy 0.566983 Eh
Thermal correction to Enthalpy 0.567927 Eh
Thermal correction to Gibbs Free Energy 0.456857 Eh
Sum of electronic and zero-point Energies -1975.588718 Eh
Sum of electronic and thermal Energies -1975.551195 Eh
Sum of electronic and thermal Enthalpies -1975.550251 Eh
Sum of electronic and thermal Free Energies -1975.661322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2619 -1.3752 2.1208 4.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5963 -192.7683 -213.0552 7.6875 -11.8469 7.5337

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