GENERAL INFO

Title: 2-B10I9Ar_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305082
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: ArB10I9
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3456.99914430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1476 0.0000 -3.3702 3.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.5403 -343.7211 -327.7353 -0.0000 1.7494 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3456.99914430 Eh
Zero-point correction 0.049855 Eh
Thermal correction to Energy 0.076304 Eh
Thermal correction to Enthalpy 0.077248 Eh
Thermal correction to Gibbs Free Energy -0.017765 Eh
Sum of electronic and zero-point Energies -3456.949290 Eh
Sum of electronic and thermal Energies -3456.922840 Eh
Sum of electronic and thermal Enthalpies -3456.921896 Eh
Sum of electronic and thermal Free Energies -3457.016909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1476 -0.0000 -3.3702 3.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.5404 -343.7211 -327.7353 0.0000 1.7493 0.0000

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