GENERAL INFO

Title: fe4co4_2Li_H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/31135
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C60H88Co4Fe4LiN36O2
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: -15043.9196927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4746 2.5843 -2.5174 3.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-866.9461 -783.0345 -807.8104 7.1167 -26.8791 10.1654

JOB |

Energies

Energy Value Units
SCF Done: -15043.9196929 Eh
Zero-point correction 1.490884 Eh
Thermal correction to Energy 1.608574 Eh
Thermal correction to Enthalpy 1.609518 Eh
Thermal correction to Gibbs Free Energy 1.349842 Eh
Sum of electronic and zero-point Energies -15042.428809 Eh
Sum of electronic and thermal Energies -15042.311119 Eh
Sum of electronic and thermal Enthalpies -15042.310175 Eh
Sum of electronic and thermal Free Energies -15042.569851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4739 2.5842 -2.5181 3.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-866.9534 -783.0384 -807.8095 7.1159 -26.8749 10.1674

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