GENERAL INFO

Title: C6H6OH-o_m-H+-syn-H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321174
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: -384.364374648 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -384.364374648 Eh
Zero-point correction 0.137021 Eh
Thermal correction to Energy 0.145683 Eh
Thermal correction to Enthalpy 0.146627 Eh
Thermal correction to Gibbs Free Energy 0.103304 Eh
Sum of electronic and zero-point Energies -384.227353 Eh
Sum of electronic and thermal Energies -384.218691 Eh
Sum of electronic and thermal Enthalpies -384.217747 Eh
Sum of electronic and thermal Free Energies -384.261071 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

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