GENERAL INFO

Title: /Isomer_200 Prod_200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323496
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: -231.979373395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6905 1.3425 1.5713 2.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3749 -34.3488 -40.7036 -0.1759 0.7703 -1.7856

JOB |

Energies

Energy Value Units
SCF Done: -231.979373395 Eh
Zero-point correction 0.093778 Eh
Thermal correction to Energy 0.099971 Eh
Thermal correction to Enthalpy 0.100915 Eh
Thermal correction to Gibbs Free Energy 0.064693 Eh
Sum of electronic and zero-point Energies -231.885596 Eh
Sum of electronic and thermal Energies -231.879403 Eh
Sum of electronic and thermal Enthalpies -231.878459 Eh
Sum of electronic and thermal Free Energies -231.914680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6905 1.3425 1.5713 2.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3749 -34.3488 -40.7036 -0.1759 0.7703 -1.7856

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