GENERAL INFO

Title: /Isomer_171 Prod_171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323582
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -231.975277593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0481 -2.1109 0.0000 2.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6721 -40.0348 -35.0527 -2.5343 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.975277593 Eh
Zero-point correction 0.095926 Eh
Thermal correction to Energy 0.101456 Eh
Thermal correction to Enthalpy 0.102400 Eh
Thermal correction to Gibbs Free Energy 0.067621 Eh
Sum of electronic and zero-point Energies -231.879352 Eh
Sum of electronic and thermal Energies -231.873822 Eh
Sum of electronic and thermal Enthalpies -231.872877 Eh
Sum of electronic and thermal Free Energies -231.907657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0481 -2.1109 0.0000 2.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6721 -40.0348 -35.0527 -2.5343 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License