GENERAL INFO

Title: /DFT/HS/ECLIPSED Cr(1,2,3,4,5,6,7-Me_ind)2_EC_hs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197904
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C32H42Cr
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: -2289.94988659 Eh
Zero-point correction 0.646058 Eh
Thermal correction to Energy 0.685087 Eh
Thermal correction to Enthalpy 0.686031 Eh
Thermal correction to Gibbs Free Energy 0.575536 Eh
Sum of electronic and zero-point Energies -2289.303829 Eh
Sum of electronic and thermal Energies -2289.264799 Eh
Sum of electronic and thermal Enthalpies -2289.263855 Eh
Sum of electronic and thermal Free Energies -2289.374351 Eh

Spin

S^2

S**2 before annihilation = 6.0675

IR spectrum

Selected frequency:

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