GENERAL INFO

Title: fe4co4_2H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43397
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C60H88Co4Fe4N36O2
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: -15036.4272869 Eh
Zero-point correction 1.488885 Eh
Thermal correction to Energy 1.604376 Eh
Thermal correction to Enthalpy 1.605320 Eh
Thermal correction to Gibbs Free Energy 1.351365 Eh
Sum of electronic and zero-point Energies -15034.938402 Eh
Sum of electronic and thermal Energies -15034.822911 Eh
Sum of electronic and thermal Enthalpies -15034.821966 Eh
Sum of electronic and thermal Free Energies -15035.075922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1111 2.5597 3.1715 4.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-813.8036 -890.1750 -830.4463 -0.7019 -1.6210 -34.9270

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