GENERAL INFO

Title: /Isomer_1006t 1006t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323441
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: -231.921842591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8021 0.9353 0.5091 2.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3001 -32.3223 -41.5422 -2.9294 -2.5620 -0.4567

JOB |

Energies

Energy Value Units
SCF Done: -231.921842591 Eh
Zero-point correction 0.096860 Eh
Thermal correction to Energy 0.101980 Eh
Thermal correction to Enthalpy 0.102924 Eh
Thermal correction to Gibbs Free Energy 0.068737 Eh
Sum of electronic and zero-point Energies -231.824983 Eh
Sum of electronic and thermal Energies -231.819862 Eh
Sum of electronic and thermal Enthalpies -231.818918 Eh
Sum of electronic and thermal Free Energies -231.853105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8021 0.9353 0.5091 2.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3001 -32.3223 -41.5422 -2.9294 -2.5620 -0.4567

Report data Creative Commons License
This HTML file Creative Commons License