GENERAL INFO

Title: fe4co4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43400
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C60H84Co4Fe4N36
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: -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: -14883.8377277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 1.7720 -0.0163 1.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-839.5214 -850.4723 -821.3147 5.0181 -11.1680 -16.2031

JOB |

Energies

Energy Value Units
SCF Done: -14883.8377281 Eh
Zero-point correction 1.440062 Eh
Thermal correction to Energy 1.551150 Eh
Thermal correction to Enthalpy 1.552094 Eh
Thermal correction to Gibbs Free Energy 1.302975 Eh
Sum of electronic and zero-point Energies -14882.397667 Eh
Sum of electronic and thermal Energies -14882.286578 Eh
Sum of electronic and thermal Enthalpies -14882.285634 Eh
Sum of electronic and thermal Free Energies -14882.534753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 1.7717 -0.0162 1.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-839.5234 -850.4565 -821.3136 5.0136 -11.1684 -16.1954

Report data Creative Commons License
This HTML file Creative Commons License