GENERAL INFO

Title: /DFT/HS/ECLIPSED Cr(4,7-Me_ind)2_EC_hs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197909
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 5

JOB |

Energies

Energy Value Units
SCF Done: -1896.59975162 Eh
Zero-point correction 0.368789 Eh
Thermal correction to Energy 0.390898 Eh
Thermal correction to Enthalpy 0.391842 Eh
Thermal correction to Gibbs Free Energy 0.317316 Eh
Sum of electronic and zero-point Energies -1896.230962 Eh
Sum of electronic and thermal Energies -1896.208854 Eh
Sum of electronic and thermal Enthalpies -1896.207910 Eh
Sum of electronic and thermal Free Energies -1896.282436 Eh

Spin

S^2

S**2 before annihilation = 6.0621

IR spectrum

Selected frequency:

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