GENERAL INFO

Title: C6H5OH-Ox-H+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321160
Program: Gaussian 16 ES64L-G16RevC.01
Author: Løyland, Sverre
Formula: C6H7O
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -307.885229467 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -307.885229467 Eh
Zero-point correction 0.115953 Eh
Thermal correction to Energy 0.122131 Eh
Thermal correction to Enthalpy 0.123075 Eh
Thermal correction to Gibbs Free Energy 0.086190 Eh
Sum of electronic and zero-point Energies -307.769277 Eh
Sum of electronic and thermal Energies -307.763099 Eh
Sum of electronic and thermal Enthalpies -307.762155 Eh
Sum of electronic and thermal Free Energies -307.799039 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License