GENERAL INFO

Title: E052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200414
Program: Gaussian 16 ES64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C9H10O2
Calculation type: Geometry optimization Minimum
Method(s): RM06L - 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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -499.025654222 Eh

JOB |

Energies

Energy Value Units
SCF Done: -499.025654222 Eh
Zero-point correction 0.171386 Eh
Thermal correction to Energy 0.181602 Eh
Thermal correction to Enthalpy 0.182546 Eh
Thermal correction to Gibbs Free Energy 0.134124 Eh
Sum of electronic and zero-point Energies -498.854268 Eh
Sum of electronic and thermal Energies -498.844052 Eh
Sum of electronic and thermal Enthalpies -498.843108 Eh
Sum of electronic and thermal Free Energies -498.891530 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License