GENERAL INFO

Title: /DFT/HS/STAGGERED Cr(1,2,3,4,5,6,7-Me_ind)2_STAG_hs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197916
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C32H42Cr
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: -2289.94827429 Eh
Zero-point correction 0.645331 Eh
Thermal correction to Energy 0.684790 Eh
Thermal correction to Enthalpy 0.685734 Eh
Thermal correction to Gibbs Free Energy 0.571753 Eh
Sum of electronic and zero-point Energies -2289.302943 Eh
Sum of electronic and thermal Energies -2289.263485 Eh
Sum of electronic and thermal Enthalpies -2289.262541 Eh
Sum of electronic and thermal Free Energies -2289.376521 Eh

Spin

S^2

S**2 before annihilation = 6.0622

IR spectrum

Selected frequency:

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