GENERAL INFO

Title: /Isomer_182 182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323552
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -232.034472689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.4281 1.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1938 -32.6934 -34.2611 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.034472689 Eh
Zero-point correction 0.096906 Eh
Thermal correction to Energy 0.101802 Eh
Thermal correction to Enthalpy 0.102746 Eh
Thermal correction to Gibbs Free Energy 0.069765 Eh
Sum of electronic and zero-point Energies -231.937567 Eh
Sum of electronic and thermal Energies -231.932671 Eh
Sum of electronic and thermal Enthalpies -231.931727 Eh
Sum of electronic and thermal Free Energies -231.964708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.4281 1.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1938 -32.6934 -34.2612 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License