GENERAL INFO

Title: /Fe-SiHPh2 SiHPh2-N2complex-opt-thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321099
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C55H49FeN7Si
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: -2920.95853696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5080 9.1587 7.5549 11.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.8514 -341.3880 -360.5187 2.2068 -1.7809 -11.3875

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Energies

Energy Value Units
SCF Done: -2920.95853696 Eh
Zero-point correction 0.918405 Eh
Thermal correction to Energy 0.974837 Eh
Thermal correction to Enthalpy 0.975782 Eh
Thermal correction to Gibbs Free Energy 0.828122 Eh
Sum of electronic and zero-point Energies -2920.040132 Eh
Sum of electronic and thermal Energies -2919.983700 Eh
Sum of electronic and thermal Enthalpies -2919.982755 Eh
Sum of electronic and thermal Free Energies -2920.130415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5080 9.1587 7.5549 11.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.8514 -341.3880 -360.5187 2.2068 -1.7809 -11.3874

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