GENERAL INFO

Title: H3O2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321148
Program: Gaussian 16 ES64L-G16RevC.01
Author: Løyland, Sverre
Formula: H3O2
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -152.243546198 Eh

Spin

S^2

S**2 before annihilation = 0.7526

JOB |

Energies

Energy Value Units
SCF Done: -152.243546198 Eh
Zero-point correction 0.032874 Eh
Thermal correction to Energy 0.037943 Eh
Thermal correction to Enthalpy 0.038887 Eh
Thermal correction to Gibbs Free Energy 0.007098 Eh
Sum of electronic and zero-point Energies -152.210673 Eh
Sum of electronic and thermal Energies -152.205603 Eh
Sum of electronic and thermal Enthalpies -152.204659 Eh
Sum of electronic and thermal Free Energies -152.236448 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

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