GENERAL INFO

Title: B6Br5(H2O)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305160
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: H2B6Br5O
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -13097.1735955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2851 -0.0000 -4.2975 6.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2796 -161.0974 -140.9813 -0.0000 -10.9244 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -13097.1735955 Eh
Zero-point correction 0.057452 Eh
Thermal correction to Energy 0.072265 Eh
Thermal correction to Enthalpy 0.073209 Eh
Thermal correction to Gibbs Free Energy 0.009443 Eh
Sum of electronic and zero-point Energies -13097.116143 Eh
Sum of electronic and thermal Energies -13097.101330 Eh
Sum of electronic and thermal Enthalpies -13097.100386 Eh
Sum of electronic and thermal Free Energies -13097.164152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2851 -0.0000 -4.2975 6.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2796 -161.0973 -140.9813 -0.0000 -10.9244 -0.0000

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