GENERAL INFO

Title: /Isomer_179 179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323561
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: -231.969651790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2885 -2.5889 -0.2019 2.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7823 -42.3282 -33.9893 3.9157 -0.4310 0.3157

JOB |

Energies

Energy Value Units
SCF Done: -231.969651790 Eh
Zero-point correction 0.097606 Eh
Thermal correction to Energy 0.102353 Eh
Thermal correction to Enthalpy 0.103297 Eh
Thermal correction to Gibbs Free Energy 0.070096 Eh
Sum of electronic and zero-point Energies -231.872046 Eh
Sum of electronic and thermal Energies -231.867299 Eh
Sum of electronic and thermal Enthalpies -231.866354 Eh
Sum of electronic and thermal Free Energies -231.899555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2885 -2.5889 -0.2019 2.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7823 -42.3282 -33.9893 3.9157 -0.4310 0.3157

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