GENERAL INFO

Title: /DFT/Fe2_MOC_empty/no_substituted LSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322151
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C66H48Fe2N18
Calculation type: Single point Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 4 1

JOB |

Energies

Energy Value Units
SCF Done: -6057.44422182 Eh
Zero-point correction 1.035977 Eh
Thermal correction to Energy 1.102121 Eh
Thermal correction to Enthalpy 1.103065 Eh
Thermal correction to Gibbs Free Energy 0.937829 Eh
Sum of electronic and zero-point Energies -6056.408245 Eh
Sum of electronic and thermal Energies -6056.342101 Eh
Sum of electronic and thermal Enthalpies -6056.341157 Eh
Sum of electronic and thermal Free Energies -6056.506392 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License