GENERAL INFO

Title: B10Br10_(2-)_to_1-B10Br9_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305058
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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -25991.6081947 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -17.8255 17.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.9805 -282.9805 -459.2118 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -25991.6081947 Eh
Zero-point correction 0.051828 Eh
Thermal correction to Energy 0.076571 Eh
Thermal correction to Enthalpy 0.077516 Eh
Thermal correction to Gibbs Free Energy -0.011387 Eh
Sum of electronic and zero-point Energies -25991.556366 Eh
Sum of electronic and thermal Energies -25991.531623 Eh
Sum of electronic and thermal Enthalpies -25991.530679 Eh
Sum of electronic and thermal Free Energies -25991.619582 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -17.8255 17.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.9805 -282.9805 -459.2118 0.0000 -0.0000 -0.0000

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