GENERAL INFO

Title: /Isomer_190 190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323528
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: -231.944785537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5661 -3.1832 0.1040 3.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5668 -42.0361 -36.6629 1.3845 -1.0371 1.3042

JOB |

Energies

Energy Value Units
SCF Done: -231.944785537 Eh
Zero-point correction 0.096014 Eh
Thermal correction to Energy 0.101628 Eh
Thermal correction to Enthalpy 0.102572 Eh
Thermal correction to Gibbs Free Energy 0.067461 Eh
Sum of electronic and zero-point Energies -231.848771 Eh
Sum of electronic and thermal Energies -231.843158 Eh
Sum of electronic and thermal Enthalpies -231.842214 Eh
Sum of electronic and thermal Free Energies -231.877324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5661 -3.1832 0.1040 3.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5668 -42.0361 -36.6629 1.3845 -1.0371 1.3042

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