GENERAL INFO

Title: IntE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337466
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C44H44FeN2O3P2Ru
Calculation type: Geometry optimization Minimum
Method(s): RM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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

JOB |

Energies

Energy Value Units
SCF Done: -4077.78267903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9636 -9.4327 -3.5777 10.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.8744 -338.9281 -319.7567 2.8836 -8.9374 -2.4580

JOB |

Energies

Energy Value Units
SCF Done: -4077.78267902 Eh
Zero-point correction 0.780326 Eh
Thermal correction to Energy 0.828062 Eh
Thermal correction to Enthalpy 0.829007 Eh
Thermal correction to Gibbs Free Energy 0.702049 Eh
Sum of electronic and zero-point Energies -4077.002353 Eh
Sum of electronic and thermal Energies -4076.954617 Eh
Sum of electronic and thermal Enthalpies -4076.953672 Eh
Sum of electronic and thermal Free Energies -4077.080630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9636 -9.4327 -3.5777 10.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.8744 -338.9281 -319.7566 2.8836 -8.9374 -2.4580

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