GENERAL INFO

Title: B6Br5He_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305165
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6Br5He
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: -1 1

Full point group
Full point group C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -13023.5451663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8961 1.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8778 -153.8778 -135.2483 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -13023.5451663 Eh
Zero-point correction 0.029102 Eh
Thermal correction to Energy 0.044878 Eh
Thermal correction to Enthalpy 0.045822 Eh
Thermal correction to Gibbs Free Energy -0.022154 Eh
Sum of electronic and zero-point Energies -13023.516065 Eh
Sum of electronic and thermal Energies -13023.500288 Eh
Sum of electronic and thermal Enthalpies -13023.499344 Eh
Sum of electronic and thermal Free Energies -13023.567320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8961 1.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8778 -153.8778 -135.2483 0.0000 -0.0000 0.0000

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