GENERAL INFO

Title: fe4co4_Na_H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/31132
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C60H86Co4Fe4N36ONa
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: -15122.2591541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 -2.4875 -1.4563 2.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-824.5016 -824.7638 -797.7975 5.8634 -21.2186 -15.2545

JOB |

Energies

Energy Value Units
SCF Done: -15122.2591540 Eh
Zero-point correction 1.463591 Eh
Thermal correction to Energy 1.579384 Eh
Thermal correction to Enthalpy 1.580328 Eh
Thermal correction to Gibbs Free Energy 1.321307 Eh
Sum of electronic and zero-point Energies -15120.795563 Eh
Sum of electronic and thermal Energies -15120.679770 Eh
Sum of electronic and thermal Enthalpies -15120.678826 Eh
Sum of electronic and thermal Free Energies -15120.937847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 -2.4873 -1.4568 2.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-824.5163 -824.7778 -797.8124 5.8650 -21.2183 -15.2544

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