GENERAL INFO

Title: /Isomer_916t Prod_916t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323451
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: -231.981745950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2005 -3.3247 0.0000 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0463 -41.9854 -37.1084 -3.8434 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.981745950 Eh
Zero-point correction 0.095209 Eh
Thermal correction to Energy 0.101799 Eh
Thermal correction to Enthalpy 0.102743 Eh
Thermal correction to Gibbs Free Energy 0.065512 Eh
Sum of electronic and zero-point Energies -231.886537 Eh
Sum of electronic and thermal Energies -231.879947 Eh
Sum of electronic and thermal Enthalpies -231.879003 Eh
Sum of electronic and thermal Free Energies -231.916234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2005 -3.3247 0.0000 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0463 -41.9853 -37.1084 -3.8434 0.0000 0.0000

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