GENERAL INFO

Title: fe4co4_H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43398
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C60H86Co4Fe4N36O
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: -14960.1547974 Eh
Zero-point correction 1.463199 Eh
Thermal correction to Energy 1.576878 Eh
Thermal correction to Enthalpy 1.577823 Eh
Thermal correction to Gibbs Free Energy 1.324535 Eh
Sum of electronic and zero-point Energies -14958.691599 Eh
Sum of electronic and thermal Energies -14958.577919 Eh
Sum of electronic and thermal Enthalpies -14958.576975 Eh
Sum of electronic and thermal Free Energies -14958.830262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4264 3.7290 1.3702 3.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-865.4858 -811.6382 -847.2345 -1.2884 -3.1809 15.7085

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