GENERAL INFO

Title: /DFT/Fe2_MOC_H/CH3_substituted HSHS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322137
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C78H73Fe2N18
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 9

JOB |

Energies

Energy Value Units
SCF Done: -6530.35947623 Eh
Zero-point correction 1.362612 Eh
Thermal correction to Energy 1.453652 Eh
Thermal correction to Enthalpy 1.454596 Eh
Thermal correction to Gibbs Free Energy 1.225180 Eh
Sum of electronic and zero-point Energies -6528.996865 Eh
Sum of electronic and thermal Energies -6528.905824 Eh
Sum of electronic and thermal Enthalpies -6528.904880 Eh
Sum of electronic and thermal Free Energies -6529.134297 Eh

Spin

S^2

S**2 before annihilation = 20.0362

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License