GENERAL INFO

Title: B10Br10_(2-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305059
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Br10
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: -25991.7383985 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
-295.2676 -295.2676 -306.9189 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -25991.7383985 Eh
Zero-point correction 0.054242 Eh
Thermal correction to Energy 0.078649 Eh
Thermal correction to Enthalpy 0.079593 Eh
Thermal correction to Gibbs Free Energy -0.004069 Eh
Sum of electronic and zero-point Energies -25991.684156 Eh
Sum of electronic and thermal Energies -25991.659749 Eh
Sum of electronic and thermal Enthalpies -25991.658805 Eh
Sum of electronic and thermal Free Energies -25991.742467 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
-295.2676 -295.2676 -306.9189 0.0000 0.0000 0.0000

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