GENERAL INFO

Title: 1-B10Cl9(H2O)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305131
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: H2B10Cl9O
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: -4467.96723825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6256 0.0001 1.5672 7.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9802 -208.8660 -209.9633 0.0002 4.7222 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4467.96723825 Eh
Zero-point correction 0.085774 Eh
Thermal correction to Energy 0.107432 Eh
Thermal correction to Enthalpy 0.108376 Eh
Thermal correction to Gibbs Free Energy 0.035221 Eh
Sum of electronic and zero-point Energies -4467.881464 Eh
Sum of electronic and thermal Energies -4467.859807 Eh
Sum of electronic and thermal Enthalpies -4467.858862 Eh
Sum of electronic and thermal Free Energies -4467.932018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6256 0.0001 1.5672 7.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9803 -208.8661 -209.9633 0.0002 4.7222 -0.0000

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