GENERAL INFO

Title: /Ru-PMe-OAc-Cl TS-2m-I2xm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10026
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: -2207.92994501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7124 -0.6923 1.3294 3.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2731 -176.8488 -216.6362 -7.3130 -6.5046 13.2668

JOB |

Energies

Energy Value Units
SCF Done: -2207.92994501 Eh
Zero-point correction 0.481290 Eh
Thermal correction to Energy 0.515550 Eh
Thermal correction to Enthalpy 0.516494 Eh
Thermal correction to Gibbs Free Energy 0.414364 Eh
Sum of electronic and zero-point Energies -2207.448655 Eh
Sum of electronic and thermal Energies -2207.414395 Eh
Sum of electronic and thermal Enthalpies -2207.413451 Eh
Sum of electronic and thermal Free Energies -2207.515581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7124 -0.6923 1.3294 3.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2731 -176.8488 -216.6362 -7.3130 -6.5046 13.2668

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