GENERAL INFO

Title: /Isomer_185 185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323543
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: -231.922490567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9383 1.8751 0.0000 2.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8659 -38.5103 -32.3880 1.3317 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.922490567 Eh
Zero-point correction 0.096181 Eh
Thermal correction to Energy 0.101687 Eh
Thermal correction to Enthalpy 0.102631 Eh
Thermal correction to Gibbs Free Energy 0.067790 Eh
Sum of electronic and zero-point Energies -231.826309 Eh
Sum of electronic and thermal Energies -231.820803 Eh
Sum of electronic and thermal Enthalpies -231.819859 Eh
Sum of electronic and thermal Free Energies -231.854701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9383 1.8751 0.0000 2.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8659 -38.5103 -32.3880 1.3317 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License