GENERAL INFO

Title: /DFT/Fe2_MOC_BF4/no_substituted LSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322098
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C66H48BF4Fe2N18
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 1

JOB |

Energies

Energy Value Units
SCF Done: -6482.49388109 Eh
Zero-point correction 1.054747 Eh
Thermal correction to Energy 1.125834 Eh
Thermal correction to Enthalpy 1.126778 Eh
Thermal correction to Gibbs Free Energy 0.951959 Eh
Sum of electronic and zero-point Energies -6481.439134 Eh
Sum of electronic and thermal Energies -6481.368047 Eh
Sum of electronic and thermal Enthalpies -6481.367103 Eh
Sum of electronic and thermal Free Energies -6481.541922 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

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