GENERAL INFO

Title: /Ru-PMe-OAc-Cl TS-1m-I1m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C15H25ClOP2Ru
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: -1899.57084332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2486 0.8599 4.5191 4.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4639 -134.3266 -153.6265 -12.2054 9.8640 -6.5566

JOB |

Energies

Energy Value Units
SCF Done: -1899.57084332 Eh
Zero-point correction 0.364196 Eh
Thermal correction to Energy 0.391447 Eh
Thermal correction to Enthalpy 0.392391 Eh
Thermal correction to Gibbs Free Energy 0.306526 Eh
Sum of electronic and zero-point Energies -1899.206647 Eh
Sum of electronic and thermal Energies -1899.179397 Eh
Sum of electronic and thermal Enthalpies -1899.178452 Eh
Sum of electronic and thermal Free Energies -1899.264317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2486 0.8599 4.5191 4.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4640 -134.3266 -153.6265 -12.2054 9.8640 -6.5565

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