GENERAL INFO

Title: /Isomer_1761t Prod_1761t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323409
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: -232.004552254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5313 1.6172 -0.5680 1.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7682 -37.2777 -38.3722 -0.5023 0.3347 2.5141

JOB |

Energies

Energy Value Units
SCF Done: -232.004552254 Eh
Zero-point correction 0.095391 Eh
Thermal correction to Energy 0.101392 Eh
Thermal correction to Enthalpy 0.102336 Eh
Thermal correction to Gibbs Free Energy 0.066269 Eh
Sum of electronic and zero-point Energies -231.909161 Eh
Sum of electronic and thermal Energies -231.903160 Eh
Sum of electronic and thermal Enthalpies -231.902216 Eh
Sum of electronic and thermal Free Energies -231.938283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5313 1.6172 -0.5680 1.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7682 -37.2777 -38.3722 -0.5023 0.3347 2.5141

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