GENERAL INFO

Title: /ECLIPSED Cr(4,7-Me_ind)2_EC_ls
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197872
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C22H22Cr
Calculation type: Single point Structure
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: -1896.60300885 Eh
Zero-point correction 0.369558 Eh
Thermal correction to Energy 0.390972 Eh
Thermal correction to Enthalpy 0.391916 Eh
Thermal correction to Gibbs Free Energy 0.319833 Eh
Sum of electronic and zero-point Energies -1896.233451 Eh
Sum of electronic and thermal Energies -1896.212037 Eh
Sum of electronic and thermal Enthalpies -1896.211093 Eh
Sum of electronic and thermal Free Energies -1896.283176 Eh

Spin

S^2

S**2 before annihilation = 2.0372

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License