GENERAL INFO

Title: /Isomer_1359t 1359t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323426
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: -231.911226512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9812 2.3130 0.5088 3.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4248 -39.4700 -33.9869 2.9077 -0.0983 -0.1468

JOB |

Energies

Energy Value Units
SCF Done: -231.911226512 Eh
Zero-point correction 0.092342 Eh
Thermal correction to Energy 0.098493 Eh
Thermal correction to Enthalpy 0.099437 Eh
Thermal correction to Gibbs Free Energy 0.063253 Eh
Sum of electronic and zero-point Energies -231.818884 Eh
Sum of electronic and thermal Energies -231.812733 Eh
Sum of electronic and thermal Enthalpies -231.811789 Eh
Sum of electronic and thermal Free Energies -231.847973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9812 2.3130 0.5088 3.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4248 -39.4700 -33.9869 2.9077 -0.0983 -0.1468

Report data Creative Commons License
This HTML file Creative Commons License