GENERAL INFO

Title: fe4co4_3H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43396
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C60H90Co4Fe4N36O3
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -4 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: -15112.6970582 Eh
Zero-point correction 1.513987 Eh
Thermal correction to Energy 1.631294 Eh
Thermal correction to Enthalpy 1.632239 Eh
Thermal correction to Gibbs Free Energy 1.374978 Eh
Sum of electronic and zero-point Energies -15111.183071 Eh
Sum of electronic and thermal Energies -15111.065764 Eh
Sum of electronic and thermal Enthalpies -15111.064820 Eh
Sum of electronic and thermal Free Energies -15111.322080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2483 -0.4624 0.7186 0.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-877.2213 -800.8341 -869.7229 -13.7200 -5.4739 15.9501

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