GENERAL INFO

Title: 2-B10I9(H2O)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305079
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: H2B10I9O
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: -3005.98486667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7184 1.5967 -5.1224 5.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.0542 -342.2754 -320.2798 0.4674 4.3569 -5.9297

JOB |

Energies

Energy Value Units
SCF Done: -3005.98486667 Eh
Zero-point correction 0.077232 Eh
Thermal correction to Energy 0.102746 Eh
Thermal correction to Enthalpy 0.103690 Eh
Thermal correction to Gibbs Free Energy 0.012440 Eh
Sum of electronic and zero-point Energies -3005.907635 Eh
Sum of electronic and thermal Energies -3005.882121 Eh
Sum of electronic and thermal Enthalpies -3005.881177 Eh
Sum of electronic and thermal Free Energies -3005.972427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7184 1.5967 -5.1224 5.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.0543 -342.2755 -320.2798 0.4675 4.3570 -5.9297

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