GENERAL INFO

Title: B10Br10_(2-)_to_2-B10Br9_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305057
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Br10
Calculation type: Geometry optimization TS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -25991.6217595 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2726 -17.5674 0.0000 17.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.8731 -431.0251 -281.3307 -10.9796 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -25991.6217595 Eh
Zero-point correction 0.052052 Eh
Thermal correction to Energy 0.076612 Eh
Thermal correction to Enthalpy 0.077557 Eh
Thermal correction to Gibbs Free Energy -0.012073 Eh
Sum of electronic and zero-point Energies -25991.569707 Eh
Sum of electronic and thermal Energies -25991.545147 Eh
Sum of electronic and thermal Enthalpies -25991.544203 Eh
Sum of electronic and thermal Free Energies -25991.633833 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2726 -17.5674 -0.0000 17.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.8731 -431.0251 -281.3307 -10.9796 0.0000 -0.0000

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