GENERAL INFO

Title: /DFT/Fe2_MOC_Cl/no_substituted LSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322124
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C66H48ClFe2N18
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: -6518.12959064 Eh
Zero-point correction 1.038281 Eh
Thermal correction to Energy 1.106162 Eh
Thermal correction to Enthalpy 1.107106 Eh
Thermal correction to Gibbs Free Energy 0.937918 Eh
Sum of electronic and zero-point Energies -6517.091310 Eh
Sum of electronic and thermal Energies -6517.023428 Eh
Sum of electronic and thermal Enthalpies -6517.022484 Eh
Sum of electronic and thermal Free Energies -6517.191673 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