GENERAL INFO

Title: /Isomer_722t 722t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323465
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: -231.951127648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8675 1.9979 0.0000 3.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3346 -34.6953 -38.2055 3.6426 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.951127648 Eh
Zero-point correction 0.098158 Eh
Thermal correction to Energy 0.102854 Eh
Thermal correction to Enthalpy 0.103798 Eh
Thermal correction to Gibbs Free Energy 0.070674 Eh
Sum of electronic and zero-point Energies -231.852970 Eh
Sum of electronic and thermal Energies -231.848274 Eh
Sum of electronic and thermal Enthalpies -231.847330 Eh
Sum of electronic and thermal Free Energies -231.880454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8675 1.9979 0.0000 3.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3346 -34.6953 -38.2055 3.6426 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License