GENERAL INFO

Title: /ECLIPSED Cr(6-Me_ind)2_EC_ls
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197875
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C20H18Cr
Calculation type: Single point Minimum
Method(s): UTPSSh - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -1817.91855069 Eh
Zero-point correction 0.314072 Eh
Thermal correction to Energy 0.332280 Eh
Thermal correction to Enthalpy 0.333224 Eh
Thermal correction to Gibbs Free Energy 0.266398 Eh
Sum of electronic and zero-point Energies -1817.604479 Eh
Sum of electronic and thermal Energies -1817.586271 Eh
Sum of electronic and thermal Enthalpies -1817.585326 Eh
Sum of electronic and thermal Free Energies -1817.652152 Eh

Spin

S^2

S**2 before annihilation = 2.0367

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License