GENERAL INFO

Title: /Isomer_186 186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323540
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: -231.986085397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3824 0.0001 1.7908 4.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6866 -32.0749 -35.1621 0.0001 2.0876 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -231.986085397 Eh
Zero-point correction 0.096197 Eh
Thermal correction to Energy 0.101586 Eh
Thermal correction to Enthalpy 0.102530 Eh
Thermal correction to Gibbs Free Energy 0.068048 Eh
Sum of electronic and zero-point Energies -231.889888 Eh
Sum of electronic and thermal Energies -231.884500 Eh
Sum of electronic and thermal Enthalpies -231.883556 Eh
Sum of electronic and thermal Free Energies -231.918038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3824 0.0001 1.7908 4.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6866 -32.0750 -35.1621 0.0001 2.0876 0.0004

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