GENERAL INFO

Title: /Isomer_987t Prod_987t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323442
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: -232.059726559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7019 -0.1188 0.0713 0.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0357 -35.2702 -36.0200 0.3545 -0.9162 0.1357

JOB |

Energies

Energy Value Units
SCF Done: -232.059726559 Eh
Zero-point correction 0.096902 Eh
Thermal correction to Energy 0.102557 Eh
Thermal correction to Enthalpy 0.103501 Eh
Thermal correction to Gibbs Free Energy 0.068045 Eh
Sum of electronic and zero-point Energies -231.962825 Eh
Sum of electronic and thermal Energies -231.957170 Eh
Sum of electronic and thermal Enthalpies -231.956226 Eh
Sum of electronic and thermal Free Energies -231.991681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7019 -0.1188 0.0713 0.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0357 -35.2702 -36.0200 0.3545 -0.9162 0.1357

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