GENERAL INFO

Title: 1-B10I9Ne_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305093
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10I9Ne
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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -3058.39236528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -3.3073 3.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.6735 -335.6735 -329.4511 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3058.39236528 Eh
Zero-point correction 0.049263 Eh
Thermal correction to Energy 0.076184 Eh
Thermal correction to Enthalpy 0.077128 Eh
Thermal correction to Gibbs Free Energy -0.018844 Eh
Sum of electronic and zero-point Energies -3058.343102 Eh
Sum of electronic and thermal Energies -3058.316182 Eh
Sum of electronic and thermal Enthalpies -3058.315237 Eh
Sum of electronic and thermal Free Energies -3058.411209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -3.3073 3.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.6732 -335.6732 -329.4509 0.0000 -0.0000 0.0000

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