GENERAL INFO

Title: B6I5(H2O)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305150
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: H2B6I5O
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: -1714.99724758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9126 -0.0000 -3.9879 5.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7168 -207.9062 -185.6346 0.0000 10.2815 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1714.99724758 Eh
Zero-point correction 0.055942 Eh
Thermal correction to Energy 0.071442 Eh
Thermal correction to Enthalpy 0.072386 Eh
Thermal correction to Gibbs Free Energy 0.004209 Eh
Sum of electronic and zero-point Energies -1714.941305 Eh
Sum of electronic and thermal Energies -1714.925805 Eh
Sum of electronic and thermal Enthalpies -1714.924861 Eh
Sum of electronic and thermal Free Energies -1714.993039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9126 -0.0000 -3.9879 5.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7169 -207.9063 -185.6347 0.0000 10.2815 0.0000

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