GENERAL INFO

Title: /Isomer_420t Prod_420t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323475
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: -231.961241061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0107 -2.6175 -0.9025 2.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6550 -39.7245 -35.7965 1.1521 0.8193 -1.5194

JOB |

Energies

Energy Value Units
SCF Done: -231.961241061 Eh
Zero-point correction 0.095689 Eh
Thermal correction to Energy 0.101272 Eh
Thermal correction to Enthalpy 0.102216 Eh
Thermal correction to Gibbs Free Energy 0.067352 Eh
Sum of electronic and zero-point Energies -231.865552 Eh
Sum of electronic and thermal Energies -231.859969 Eh
Sum of electronic and thermal Enthalpies -231.859025 Eh
Sum of electronic and thermal Free Energies -231.893889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0107 -2.6175 -0.9025 2.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6550 -39.7245 -35.7965 1.1521 0.8193 -1.5194

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