GENERAL INFO

Title: /Fe-SiMe2Ph SiMe2Ph-H2complex-opt-thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321098
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C51H51FeN5Si
Calculation type: Geometry optimization Minimum
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2660.27476926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4824 9.7701 -6.0877 12.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.7946 -314.2837 -339.4256 1.2135 2.9762 11.1286

JOB |

Energies

Energy Value Units
SCF Done: -2660.27476926 Eh
Zero-point correction 0.900545 Eh
Thermal correction to Energy 0.953914 Eh
Thermal correction to Enthalpy 0.954858 Eh
Thermal correction to Gibbs Free Energy 0.815783 Eh
Sum of electronic and zero-point Energies -2659.374224 Eh
Sum of electronic and thermal Energies -2659.320855 Eh
Sum of electronic and thermal Enthalpies -2659.319911 Eh
Sum of electronic and thermal Free Energies -2659.458986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4824 9.7701 -6.0877 12.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.7946 -314.2836 -339.4256 1.2135 2.9762 11.1286

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