GENERAL INFO

Title: /Isomer_177 Prod_177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323567
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: -232.057370054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3393 1.5819 0.2429 1.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9630 -36.5023 -37.4999 0.5171 -1.5412 -0.1532

JOB |

Energies

Energy Value Units
SCF Done: -232.057370054 Eh
Zero-point correction 0.097947 Eh
Thermal correction to Energy 0.102935 Eh
Thermal correction to Enthalpy 0.103879 Eh
Thermal correction to Gibbs Free Energy 0.070068 Eh
Sum of electronic and zero-point Energies -231.959423 Eh
Sum of electronic and thermal Energies -231.954435 Eh
Sum of electronic and thermal Enthalpies -231.953491 Eh
Sum of electronic and thermal Free Energies -231.987302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3393 1.5819 0.2429 1.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9630 -36.5023 -37.4999 0.5171 -1.5412 -0.1532

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