GENERAL INFO

Title: 2_-B10I9(H2O)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305076
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: H2B10I9O
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -3005.98292703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0723 -1.3953 -0.0000 5.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.5573 -350.3501 -340.0171 -5.2292 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3005.98292703 Eh
Zero-point correction 0.077104 Eh
Thermal correction to Energy 0.102585 Eh
Thermal correction to Enthalpy 0.103529 Eh
Thermal correction to Gibbs Free Energy 0.012563 Eh
Sum of electronic and zero-point Energies -3005.905823 Eh
Sum of electronic and thermal Energies -3005.880342 Eh
Sum of electronic and thermal Enthalpies -3005.879398 Eh
Sum of electronic and thermal Free Energies -3005.970364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0723 -1.3953 -0.0000 5.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.5573 -350.3501 -340.0171 -5.2292 0.0000 -0.0000

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