GENERAL INFO

Title: fe4co4_Cs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43399
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C60H84CsCo4Fe4N36
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -3 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -14903.7247163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0903 1.4399 0.2088 1.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-826.2050 -827.6083 -824.8337 -0.4671 -0.2548 -1.6894

JOB |

Energies

Energy Value Units
SCF Done: -14903.7247164 Eh
Zero-point correction 1.437925 Eh
Thermal correction to Energy 1.552101 Eh
Thermal correction to Enthalpy 1.553045 Eh
Thermal correction to Gibbs Free Energy 1.297662 Eh
Sum of electronic and zero-point Energies -14902.286791 Eh
Sum of electronic and thermal Energies -14902.172616 Eh
Sum of electronic and thermal Enthalpies -14902.171671 Eh
Sum of electronic and thermal Free Energies -14902.427054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0901 1.4398 0.2091 1.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-826.1912 -827.5971 -824.8350 -0.4671 -0.2529 -1.6862

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