GENERAL INFO

Title: /DFT/HS/ECLIPSED Cr(2,4,5,6,7-Me_ind)2_EC_hs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197905
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C28H34Cr
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 5

JOB |

Energies

Energy Value Units
SCF Done: -2132.61547579 Eh
Zero-point correction 0.533759 Eh
Thermal correction to Energy 0.566498 Eh
Thermal correction to Enthalpy 0.567442 Eh
Thermal correction to Gibbs Free Energy 0.469391 Eh
Sum of electronic and zero-point Energies -2132.081717 Eh
Sum of electronic and thermal Energies -2132.048978 Eh
Sum of electronic and thermal Enthalpies -2132.048034 Eh
Sum of electronic and thermal Free Energies -2132.146085 Eh

Spin

S^2

S**2 before annihilation = 6.0616

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License