GENERAL INFO

Title: /Fe-SiHPh2 SiHPh2-H2complex-opt-thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321100
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C55H51FeN5Si
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: -2812.63934456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7645 11.5894 -5.7427 12.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.8454 -331.8384 -352.9902 -1.1319 -1.1659 16.4298

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Energies

Energy Value Units
SCF Done: -2812.63934456 Eh
Zero-point correction 0.927420 Eh
Thermal correction to Energy 0.981873 Eh
Thermal correction to Enthalpy 0.982817 Eh
Thermal correction to Gibbs Free Energy 0.840153 Eh
Sum of electronic and zero-point Energies -2811.711924 Eh
Sum of electronic and thermal Energies -2811.657471 Eh
Sum of electronic and thermal Enthalpies -2811.656527 Eh
Sum of electronic and thermal Free Energies -2811.799192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7645 11.5894 -5.7427 12.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.8454 -331.8384 -352.9902 -1.1319 -1.1659 16.4298

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