GENERAL INFO

Title: C6H6+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321157
Program: Gaussian 16 ES64L-G16RevC.01
Author: Løyland, Sverre
Formula: C6H6
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -232.000267435 Eh

Spin

S^2

S**2 before annihilation = 0.7632

JOB |

Energies

Energy Value Units
SCF Done: -232.000267435 Eh
Zero-point correction 0.097424 Eh
Thermal correction to Energy 0.102657 Eh
Thermal correction to Enthalpy 0.103602 Eh
Thermal correction to Gibbs Free Energy 0.068626 Eh
Sum of electronic and zero-point Energies -231.902844 Eh
Sum of electronic and thermal Energies -231.897610 Eh
Sum of electronic and thermal Enthalpies -231.896666 Eh
Sum of electronic and thermal Free Energies -231.931642 Eh

Spin

S^2

S**2 before annihilation = 0.7632

IR spectrum

Selected frequency:

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