GENERAL INFO

Title: H2O2-H+-C6H6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321150
Program: Gaussian 16 ES64L-G16RevC.01
Author: Løyland, Sverre
Formula: C6H9O2
Calculation type: Geometry optimization TS
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: -384.259133574 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -384.259133574 Eh
Zero-point correction 0.135581 Eh
Thermal correction to Energy 0.143944 Eh
Thermal correction to Enthalpy 0.144889 Eh
Thermal correction to Gibbs Free Energy 0.101266 Eh
Sum of electronic and zero-point Energies -384.123553 Eh
Sum of electronic and thermal Energies -384.115189 Eh
Sum of electronic and thermal Enthalpies -384.114245 Eh
Sum of electronic and thermal Free Energies -384.157867 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

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