GENERAL INFO

Title: /Isomer_657t Prod_657t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323466
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -232.066378173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0718 -0.2058 0.0000 0.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6628 -32.6650 -40.3318 1.5306 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.066378173 Eh
Zero-point correction 0.095080 Eh
Thermal correction to Energy 0.101770 Eh
Thermal correction to Enthalpy 0.102714 Eh
Thermal correction to Gibbs Free Energy 0.064453 Eh
Sum of electronic and zero-point Energies -231.971298 Eh
Sum of electronic and thermal Energies -231.964608 Eh
Sum of electronic and thermal Enthalpies -231.963664 Eh
Sum of electronic and thermal Free Energies -232.001925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0718 -0.2058 0.0000 0.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6628 -32.6650 -40.3318 1.5306 0.0000 0.0000

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