GENERAL INFO

Title: /Isomer_187 Prod_187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323535
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: -231.970147971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8446 3.1408 0.0000 4.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7609 -36.9885 -37.3982 5.4002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.970147971 Eh
Zero-point correction 0.094641 Eh
Thermal correction to Energy 0.100927 Eh
Thermal correction to Enthalpy 0.101871 Eh
Thermal correction to Gibbs Free Energy 0.065195 Eh
Sum of electronic and zero-point Energies -231.875507 Eh
Sum of electronic and thermal Energies -231.869221 Eh
Sum of electronic and thermal Enthalpies -231.868277 Eh
Sum of electronic and thermal Free Energies -231.904953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8446 3.1408 0.0000 4.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7609 -36.9885 -37.3982 5.4002 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License