GENERAL INFO

Title: /GeomOpt_wB97XD M47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197278
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C46H58Cl4N2Ru2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3927.12185916 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.12185916 Eh
Zero-point correction 0.936829 Eh
Thermal correction to Energy 0.995157 Eh
Thermal correction to Enthalpy 0.996101 Eh
Thermal correction to Gibbs Free Energy 0.846846 Eh
Sum of electronic and zero-point Energies -3926.185030 Eh
Sum of electronic and thermal Energies -3926.126702 Eh
Sum of electronic and thermal Enthalpies -3926.125758 Eh
Sum of electronic and thermal Free Energies -3926.275013 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License