GENERAL INFO

Title: /B97D3_BS1_optimized_structures b97d3_cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194259
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C12H36Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RB97D3 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2434.20214916 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2434.20214916 Eh
Zero-point correction 0.526746 Eh
Thermal correction to Energy 0.564981 Eh
Thermal correction to Enthalpy 0.565925 Eh
Thermal correction to Gibbs Free Energy 0.461528 Eh
Sum of electronic and zero-point Energies -2433.675404 Eh
Sum of electronic and thermal Energies -2433.637168 Eh
Sum of electronic and thermal Enthalpies -2433.636224 Eh
Sum of electronic and thermal Free Energies -2433.740622 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License