GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_pbe1pbe_ADE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319086
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula:
Calculation type: Single point Structure
Method(s): UPBE1PBE
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 0.342989 Eh
Thermal correction to Energy 0.377890 Eh
Thermal correction to Enthalpy 0.378834 Eh
Thermal correction to Gibbs Free Energy 0.285411 Eh
Sum of electronic and zero-point Energies -7483.547602 Eh
Sum of electronic and thermal Energies -7483.512701 Eh
Sum of electronic and thermal Enthalpies -7483.511757 Eh
Sum of electronic and thermal Free Energies -7483.605181 Eh

IR spectrum

Selected frequency:

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