GENERAL INFO

Title: B10I10_(2-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305052
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10I10
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group D4D NOp 16

JOB |

Energies

Energy Value Units
SCF Done: -3227.37795275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.6645 -388.6645 -401.4973 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3227.37795275 Eh
Zero-point correction 0.050788 Eh
Thermal correction to Energy 0.076817 Eh
Thermal correction to Enthalpy 0.077762 Eh
Thermal correction to Gibbs Free Energy -0.013993 Eh
Sum of electronic and zero-point Energies -3227.327165 Eh
Sum of electronic and thermal Energies -3227.301135 Eh
Sum of electronic and thermal Enthalpies -3227.300191 Eh
Sum of electronic and thermal Free Energies -3227.391945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.6645 -388.6645 -401.4973 -0.0000 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License