GENERAL INFO

Title: B6I5Ar_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305153
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: ArB6I5
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: -2166.02643998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -4.7428 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6730 -213.6730 -183.6190 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2166.02643998 Eh
Zero-point correction 0.029050 Eh
Thermal correction to Energy 0.044912 Eh
Thermal correction to Enthalpy 0.045856 Eh
Thermal correction to Gibbs Free Energy -0.023212 Eh
Sum of electronic and zero-point Energies -2165.997390 Eh
Sum of electronic and thermal Energies -2165.981528 Eh
Sum of electronic and thermal Enthalpies -2165.980583 Eh
Sum of electronic and thermal Free Energies -2166.049652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -4.7428 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6730 -213.6730 -183.6189 0.0000 -0.0000 -0.0000

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