GENERAL INFO

Title: /Isomer_184 184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323546
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: -231.987343060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 3.7763 1.5045 4.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5208 -41.3693 -35.1215 -1.8923 -0.9941 -0.4273

JOB |

Energies

Energy Value Units
SCF Done: -231.987343060 Eh
Zero-point correction 0.096095 Eh
Thermal correction to Energy 0.101422 Eh
Thermal correction to Enthalpy 0.102366 Eh
Thermal correction to Gibbs Free Energy 0.068045 Eh
Sum of electronic and zero-point Energies -231.891248 Eh
Sum of electronic and thermal Energies -231.885921 Eh
Sum of electronic and thermal Enthalpies -231.884977 Eh
Sum of electronic and thermal Free Energies -231.919298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 3.7763 1.5045 4.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5208 -41.3693 -35.1215 -1.8923 -0.9941 -0.4273

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