GENERAL INFO

Title: /Isomer_189 189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323531
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -231.984824108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6338 2.4447 0.0000 4.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0468 -36.7876 -31.9644 2.7319 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.984824108 Eh
Zero-point correction 0.096411 Eh
Thermal correction to Energy 0.101901 Eh
Thermal correction to Enthalpy 0.102845 Eh
Thermal correction to Gibbs Free Energy 0.067903 Eh
Sum of electronic and zero-point Energies -231.888413 Eh
Sum of electronic and thermal Energies -231.882924 Eh
Sum of electronic and thermal Enthalpies -231.881979 Eh
Sum of electronic and thermal Free Energies -231.916921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6338 2.4447 0.0000 4.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0468 -36.7876 -31.9644 2.7319 0.0000 0.0000

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