GENERAL INFO

Title: /Fe-MDM MDM-N2complex-opt-thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321104
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C50H59FeN7O2Si3
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: -3466.15931018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0248 7.8165 4.3453 9.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.6863 -356.3638 -372.5011 -3.3113 -0.3766 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -3466.15931018 Eh
Zero-point correction 0.998620 Eh
Thermal correction to Energy 1.064367 Eh
Thermal correction to Enthalpy 1.065311 Eh
Thermal correction to Gibbs Free Energy 0.899628 Eh
Sum of electronic and zero-point Energies -3465.160690 Eh
Sum of electronic and thermal Energies -3465.094944 Eh
Sum of electronic and thermal Enthalpies -3465.093999 Eh
Sum of electronic and thermal Free Energies -3465.259682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0248 7.8165 4.3453 9.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.6863 -356.3637 -372.5010 -3.3113 -0.3766 0.0153

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