GENERAL INFO

Title: /Isomer_164 Prod_164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323600
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: -231.969652103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2860 -2.5842 -0.2041 2.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7825 -42.3409 -33.9840 -3.9232 0.4308 0.3154

JOB |

Energies

Energy Value Units
SCF Done: -231.969652103 Eh
Zero-point correction 0.097604 Eh
Thermal correction to Energy 0.102352 Eh
Thermal correction to Enthalpy 0.103297 Eh
Thermal correction to Gibbs Free Energy 0.070093 Eh
Sum of electronic and zero-point Energies -231.872048 Eh
Sum of electronic and thermal Energies -231.867300 Eh
Sum of electronic and thermal Enthalpies -231.866355 Eh
Sum of electronic and thermal Free Energies -231.899559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 -2.5842 -0.2041 2.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7825 -42.3409 -33.9840 -3.9232 0.4308 0.3154

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