GENERAL INFO

Title: /Isomer_203 Prod_203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323493
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -231.995713502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9524 -0.5327 2.7678 3.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4704 -35.1715 -39.4457 -0.4075 3.9971 0.4868

JOB |

Energies

Energy Value Units
SCF Done: -231.995713502 Eh
Zero-point correction 0.094599 Eh
Thermal correction to Energy 0.100502 Eh
Thermal correction to Enthalpy 0.101447 Eh
Thermal correction to Gibbs Free Energy 0.065339 Eh
Sum of electronic and zero-point Energies -231.901115 Eh
Sum of electronic and thermal Energies -231.895211 Eh
Sum of electronic and thermal Enthalpies -231.894267 Eh
Sum of electronic and thermal Free Energies -231.930374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9524 -0.5327 2.7678 3.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4704 -35.1715 -39.4457 -0.4075 3.9971 0.4868

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