GENERAL INFO

Title: /Isomer_192 Prod_192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323520
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: -232.049059084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9917 -0.4910 0.0000 3.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3792 -31.0985 -40.1512 -0.0898 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.049059084 Eh
Zero-point correction 0.095293 Eh
Thermal correction to Energy 0.101419 Eh
Thermal correction to Enthalpy 0.102363 Eh
Thermal correction to Gibbs Free Energy 0.065922 Eh
Sum of electronic and zero-point Energies -231.953767 Eh
Sum of electronic and thermal Energies -231.947640 Eh
Sum of electronic and thermal Enthalpies -231.946696 Eh
Sum of electronic and thermal Free Energies -231.983137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9917 -0.4910 0.0000 3.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3792 -31.0985 -40.1512 -0.0898 0.0000 0.0000

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