GENERAL INFO

Title: /Isomer_190 Prod_190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323526
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: -232.009517105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6688 -1.6253 -1.2683 2.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8230 -36.1010 -39.7867 -1.9988 0.0857 -2.3356

JOB |

Energies

Energy Value Units
SCF Done: -232.009517105 Eh
Zero-point correction 0.095033 Eh
Thermal correction to Energy 0.101150 Eh
Thermal correction to Enthalpy 0.102095 Eh
Thermal correction to Gibbs Free Energy 0.065766 Eh
Sum of electronic and zero-point Energies -231.914484 Eh
Sum of electronic and thermal Energies -231.908367 Eh
Sum of electronic and thermal Enthalpies -231.907423 Eh
Sum of electronic and thermal Free Energies -231.943752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6688 -1.6253 -1.2683 2.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8230 -36.1010 -39.7867 -1.9988 0.0857 -2.3356

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