GENERAL INFO

Title: /Isomer_176 176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323572
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: -231.967645705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 -0.7674 -0.1987 0.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6376 -37.2778 -36.8961 -0.8071 0.8638 -1.5515

JOB |

Energies

Energy Value Units
SCF Done: -231.967645705 Eh
Zero-point correction 0.097038 Eh
Thermal correction to Energy 0.102224 Eh
Thermal correction to Enthalpy 0.103168 Eh
Thermal correction to Gibbs Free Energy 0.069056 Eh
Sum of electronic and zero-point Energies -231.870607 Eh
Sum of electronic and thermal Energies -231.865422 Eh
Sum of electronic and thermal Enthalpies -231.864478 Eh
Sum of electronic and thermal Free Energies -231.898590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 -0.7674 -0.1987 0.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6376 -37.2778 -36.8961 -0.8071 0.8637 -1.5515

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