GENERAL INFO

Title: /DFT/HS/STAGGERED Cr(1,2,3-Me_ind)2_STAG_hs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197919
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C24H26Cr
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: -1975.27554618 Eh
Zero-point correction 0.423226 Eh
Thermal correction to Energy 0.449605 Eh
Thermal correction to Enthalpy 0.450550 Eh
Thermal correction to Gibbs Free Energy 0.364781 Eh
Sum of electronic and zero-point Energies -1974.852320 Eh
Sum of electronic and thermal Energies -1974.825941 Eh
Sum of electronic and thermal Enthalpies -1974.824997 Eh
Sum of electronic and thermal Free Energies -1974.910765 Eh

Spin

S^2

S**2 before annihilation = 6.0639

IR spectrum

Selected frequency:

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