GENERAL INFO

Title: /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_pra
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194207
Program: Gaussian 16 ES64L-G16RevB.01
Author: G. Algarra, Andrés
Formula: C3H4O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -191.630772708 Eh

JOB |

Energies

Energy Value Units
SCF Done: -191.630772708 Eh
Zero-point correction 0.061352 Eh
Thermal correction to Energy 0.066192 Eh
Thermal correction to Enthalpy 0.067136 Eh
Thermal correction to Gibbs Free Energy 0.034679 Eh
Sum of electronic and zero-point Energies -191.569421 Eh
Sum of electronic and thermal Energies -191.564581 Eh
Sum of electronic and thermal Enthalpies -191.563637 Eh
Sum of electronic and thermal Free Energies -191.596094 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License