GENERAL INFO

Title: fe4co4_K
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/31127
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C60H84Co4Fe4N36K
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3
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: -15483.4770734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0995 1.5050 -0.0473 1.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-831.6396 -841.4387 -809.6962 5.7289 -13.9146 -16.7198

JOB |

Energies

Energy Value Units
SCF Done: -15483.4770735 Eh
Zero-point correction 1.440945 Eh
Thermal correction to Energy 1.554387 Eh
Thermal correction to Enthalpy 1.555331 Eh
Thermal correction to Gibbs Free Energy 1.300561 Eh
Sum of electronic and zero-point Energies -15482.036129 Eh
Sum of electronic and thermal Energies -15481.922687 Eh
Sum of electronic and thermal Enthalpies -15481.921742 Eh
Sum of electronic and thermal Free Energies -15482.176512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0991 1.5051 -0.0473 1.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-831.6443 -841.4357 -809.6997 5.7319 -13.9151 -16.7180

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