GENERAL INFO

Title: B12Br11_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305072
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B12Br11
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 C5V NOp 10

JOB |

Energies

Energy Value Units
SCF Done: -28615.7534695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.2564 2.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5966 -304.5966 -294.4128 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -28615.7534695 Eh
Zero-point correction 0.064939 Eh
Thermal correction to Energy 0.091877 Eh
Thermal correction to Enthalpy 0.092821 Eh
Thermal correction to Gibbs Free Energy 0.003952 Eh
Sum of electronic and zero-point Energies -28615.688531 Eh
Sum of electronic and thermal Energies -28615.661593 Eh
Sum of electronic and thermal Enthalpies -28615.660649 Eh
Sum of electronic and thermal Free Energies -28615.749517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.2563 2.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5966 -304.5966 -294.4129 -0.0000 0.0000 0.0000

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