GENERAL INFO

Title: /Isomer_1586t 1586t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323417
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
Calculation type: Geometry optimization Minimum
Method(s): UM062X
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -231.929417431 Eh

Spin

S^2

S**2 before annihilation = 0.6629

JOB |

Energies

Energy Value Units
SCF Done: -231.929417431 Eh
Zero-point correction 0.097408 Eh
Thermal correction to Energy 0.101986 Eh
Thermal correction to Enthalpy 0.102931 Eh
Thermal correction to Gibbs Free Energy 0.070705 Eh
Sum of electronic and zero-point Energies -231.832010 Eh
Sum of electronic and thermal Energies -231.827431 Eh
Sum of electronic and thermal Enthalpies -231.826487 Eh
Sum of electronic and thermal Free Energies -231.858712 Eh

Spin

S^2

S**2 before annihilation = 0.6629

IR spectrum

Selected frequency:

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