GENERAL INFO

Title: /ECLIPSED Cr(2,4,5,6,7-Me_ind)2_EC_ls
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197868
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C28H34Cr
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: -2132.61983015 Eh
Zero-point correction 0.535159 Eh
Thermal correction to Energy 0.566879 Eh
Thermal correction to Enthalpy 0.567823 Eh
Thermal correction to Gibbs Free Energy 0.474404 Eh
Sum of electronic and zero-point Energies -2132.084671 Eh
Sum of electronic and thermal Energies -2132.052952 Eh
Sum of electronic and thermal Enthalpies -2132.052007 Eh
Sum of electronic and thermal Free Energies -2132.145426 Eh

Spin

S^2

S**2 before annihilation = 2.0373

IR spectrum

Selected frequency:

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