GENERAL INFO

Title: /Isomer_198 Prod_198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323502
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: -231.983818447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5600 0.5708 0.0002 0.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0586 -34.7395 -37.3931 -3.2846 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.983818447 Eh
Zero-point correction 0.095184 Eh
Thermal correction to Energy 0.101234 Eh
Thermal correction to Enthalpy 0.102178 Eh
Thermal correction to Gibbs Free Energy 0.066319 Eh
Sum of electronic and zero-point Energies -231.888635 Eh
Sum of electronic and thermal Energies -231.882585 Eh
Sum of electronic and thermal Enthalpies -231.881640 Eh
Sum of electronic and thermal Free Energies -231.917500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5600 0.5708 0.0002 0.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0586 -34.7395 -37.3931 -3.2846 0.0003 0.0000

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