GENERAL INFO

Title: RhI-HCp-1e_EMIM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199506
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula:
Calculation type: Single point Structure
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
Zero-point correction 0.570214 Eh
Thermal correction to Energy 0.602805 Eh
Thermal correction to Enthalpy 0.603749 Eh
Thermal correction to Gibbs Free Energy 0.506907 Eh
Sum of electronic and zero-point Energies -1339.363829 Eh
Sum of electronic and thermal Energies -1339.331239 Eh
Sum of electronic and thermal Enthalpies -1339.330295 Eh
Sum of electronic and thermal Free Energies -1339.427136 Eh

IR spectrum

Selected frequency:

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