GENERAL INFO

Title: fe4co4_Li
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/31136
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C60H84Co4Fe4LiN36
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: -14891.2897315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1809 1.2823 0.0076 1.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-829.5202 -839.6582 -807.8494 5.7384 -14.3051 -16.4877

JOB |

Energies

Energy Value Units
SCF Done: -14891.2897316 Eh
Zero-point correction 1.441049 Eh
Thermal correction to Energy 1.554095 Eh
Thermal correction to Enthalpy 1.555039 Eh
Thermal correction to Gibbs Free Energy 1.301763 Eh
Sum of electronic and zero-point Energies -14889.848682 Eh
Sum of electronic and thermal Energies -14889.735636 Eh
Sum of electronic and thermal Enthalpies -14889.734692 Eh
Sum of electronic and thermal Free Energies -14889.987968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1805 1.2818 0.0075 1.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-829.5318 -839.6593 -807.8438 5.7370 -14.3040 -16.4860

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