GENERAL INFO

Title: B6Cl5Ar_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305173
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: ArB6Cl5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -2978.23616131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 6.7733 6.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6716 -135.6716 -112.4235 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2978.23616131 Eh
Zero-point correction 0.032866 Eh
Thermal correction to Energy 0.046780 Eh
Thermal correction to Enthalpy 0.047724 Eh
Thermal correction to Gibbs Free Energy -0.010152 Eh
Sum of electronic and zero-point Energies -2978.203296 Eh
Sum of electronic and thermal Energies -2978.189381 Eh
Sum of electronic and thermal Enthalpies -2978.188437 Eh
Sum of electronic and thermal Free Energies -2978.246313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 6.7733 6.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6716 -135.6716 -112.4235 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License