GENERAL INFO

Title: /Fe-MDM MDM-H2complex-opt-thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321105
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C50H61FeN5O2Si3
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: -3357.83846954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4660 10.0333 -2.3483 10.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.0310 -344.7041 -365.0444 4.2532 -0.6489 4.8618

JOB |

Energies

Energy Value Units
SCF Done: -3357.83846954 Eh
Zero-point correction 1.007012 Eh
Thermal correction to Energy 1.071116 Eh
Thermal correction to Enthalpy 1.072060 Eh
Thermal correction to Gibbs Free Energy 0.909820 Eh
Sum of electronic and zero-point Energies -3356.831458 Eh
Sum of electronic and thermal Energies -3356.767354 Eh
Sum of electronic and thermal Enthalpies -3356.766410 Eh
Sum of electronic and thermal Free Energies -3356.928650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4660 10.0333 -2.3483 10.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.0310 -344.7041 -365.0444 4.2532 -0.6489 4.8618

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