GENERAL INFO

Title: /BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_dmadprodr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194239
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -2967.36176059 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2967.36176059 Eh
Zero-point correction 0.656361 Eh
Thermal correction to Energy 0.704856 Eh
Thermal correction to Enthalpy 0.705801 Eh
Thermal correction to Gibbs Free Energy 0.578059 Eh
Sum of electronic and zero-point Energies -2966.705400 Eh
Sum of electronic and thermal Energies -2966.656904 Eh
Sum of electronic and thermal Enthalpies -2966.655960 Eh
Sum of electronic and thermal Free Energies -2966.783702 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License