GENERAL INFO

Title: /Ru-PMe-OAc-Cl TS-I2xm-7m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C23H31ClOP2Ru
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: -2207.89864081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4681 -0.3684 3.5754 4.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4701 -180.7337 -206.6088 7.1370 -14.8953 2.2277

JOB |

Energies

Energy Value Units
SCF Done: -2207.89864081 Eh
Zero-point correction 0.478441 Eh
Thermal correction to Energy 0.512620 Eh
Thermal correction to Enthalpy 0.513564 Eh
Thermal correction to Gibbs Free Energy 0.410054 Eh
Sum of electronic and zero-point Energies -2207.420200 Eh
Sum of electronic and thermal Energies -2207.386021 Eh
Sum of electronic and thermal Enthalpies -2207.385077 Eh
Sum of electronic and thermal Free Energies -2207.488587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4681 -0.3684 3.5754 4.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4701 -180.7337 -206.6088 7.1370 -14.8953 2.2277

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