GENERAL INFO

Title: B6Br5Ne_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305164
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6Br5Ne
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -13149.6106699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -2.7535 2.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2186 -157.2186 -138.8341 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -13149.6106699 Eh
Zero-point correction 0.029054 Eh
Thermal correction to Energy 0.044888 Eh
Thermal correction to Enthalpy 0.045832 Eh
Thermal correction to Gibbs Free Energy -0.023523 Eh
Sum of electronic and zero-point Energies -13149.581616 Eh
Sum of electronic and thermal Energies -13149.565782 Eh
Sum of electronic and thermal Enthalpies -13149.564838 Eh
Sum of electronic and thermal Free Energies -13149.634193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -2.7535 2.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2188 -157.2188 -138.8342 0.0000 0.0000 0.0000

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