GENERAL INFO

Title: TS_MPS-Zr(OO)Zr-dimer
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/812
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula:
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -6 -6 1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -4303.10441391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-185.8152 -360.0271 6.7823 405.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-2181.9265 -5232.4910 -1055.4837 -2236.3528 357.1398 0.1190

JOB |

Energies

Energy Value Units
SCF Done: -4303.10441391 Eh
Zero-point correction 0.264668 Eh
Thermal correction to Energy 0.330050 Eh
Thermal correction to Enthalpy 0.330994 Eh
Thermal correction to Gibbs Free Energy 0.164621 Eh
Sum of electronic and zero-point Energies -4302.839746 Eh
Sum of electronic and thermal Energies -4302.774364 Eh
Sum of electronic and thermal Enthalpies -4302.773420 Eh
Sum of electronic and thermal Free Energies -4302.939793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-185.8152 -360.0271 6.7823 405.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-2181.9268 -5232.4916 -1055.4835 -2236.3530 357.1398 0.1189

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