GENERAL INFO

Title: /Isomer_165 165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323599
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: -231.966196034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4967 -1.2162 -1.0572 1.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5498 -34.4464 -37.4980 0.8727 0.2573 -2.4290

JOB |

Energies

Energy Value Units
SCF Done: -231.966196034 Eh
Zero-point correction 0.097571 Eh
Thermal correction to Energy 0.101985 Eh
Thermal correction to Enthalpy 0.102929 Eh
Thermal correction to Gibbs Free Energy 0.070414 Eh
Sum of electronic and zero-point Energies -231.868625 Eh
Sum of electronic and thermal Energies -231.864211 Eh
Sum of electronic and thermal Enthalpies -231.863267 Eh
Sum of electronic and thermal Free Energies -231.895782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4967 -1.2162 -1.0572 1.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5498 -34.4464 -37.4980 0.8727 0.2573 -2.4290

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