GENERAL INFO

Title: H2O2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321151
Program: Gaussian 16 ES64L-G16RevC.01
Author: Løyland, Sverre
Formula: H2O2
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 1

Full point group
Full point group C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -151.617951104 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -151.617951104 Eh
Zero-point correction 0.026403 Eh
Thermal correction to Energy 0.029637 Eh
Thermal correction to Enthalpy 0.030581 Eh
Thermal correction to Gibbs Free Energy 0.004753 Eh
Sum of electronic and zero-point Energies -151.591548 Eh
Sum of electronic and thermal Energies -151.588314 Eh
Sum of electronic and thermal Enthalpies -151.587370 Eh
Sum of electronic and thermal Free Energies -151.613198 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