GENERAL INFO

Title: /Isomer_178 178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323566
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: -231.973128659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5299 2.2655 2.2990 3.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5562 -40.4835 -35.9854 1.7481 -0.1072 -1.3814

JOB |

Energies

Energy Value Units
SCF Done: -231.973126334 Eh
Zero-point correction 0.097333 Eh
Thermal correction to Energy 0.102212 Eh
Thermal correction to Enthalpy 0.103156 Eh
Thermal correction to Gibbs Free Energy 0.069754 Eh
Sum of electronic and zero-point Energies -231.875793 Eh
Sum of electronic and thermal Energies -231.870915 Eh
Sum of electronic and thermal Enthalpies -231.869971 Eh
Sum of electronic and thermal Free Energies -231.903372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7409 2.3059 2.1002 3.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8769 -40.3437 -35.8045 2.3633 -0.1262 -1.0125

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