GENERAL INFO

Title: /Fe-SiH2Ph SiH2Ph-H2complex-opt-thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321103
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C49H47FeN5Si
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: -2581.64266076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4559 9.5071 7.6013 12.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.3257 -298.5811 -331.1490 -2.6158 3.5898 -11.9225

JOB |

Energies

Energy Value Units
SCF Done: -2581.64266077 Eh
Zero-point correction 0.841538 Eh
Thermal correction to Energy 0.891811 Eh
Thermal correction to Enthalpy 0.892756 Eh
Thermal correction to Gibbs Free Energy 0.757324 Eh
Sum of electronic and zero-point Energies -2580.801123 Eh
Sum of electronic and thermal Energies -2580.750849 Eh
Sum of electronic and thermal Enthalpies -2580.749905 Eh
Sum of electronic and thermal Free Energies -2580.885336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4559 9.5071 7.6013 12.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.3257 -298.5811 -331.1490 -2.6158 3.5898 -11.9225

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