GENERAL INFO

Title: 2-B10I9Xe_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305080
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10I9Xe
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: -3258.91440710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5537 5.5790 0.0000 6.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.3310 -341.9213 -361.0581 -12.1167 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3258.91440710 Eh
Zero-point correction 0.050278 Eh
Thermal correction to Energy 0.076543 Eh
Thermal correction to Enthalpy 0.077487 Eh
Thermal correction to Gibbs Free Energy -0.017211 Eh
Sum of electronic and zero-point Energies -3258.864129 Eh
Sum of electronic and thermal Energies -3258.837864 Eh
Sum of electronic and thermal Enthalpies -3258.836920 Eh
Sum of electronic and thermal Free Energies -3258.931619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5537 5.5790 0.0000 6.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.3309 -341.9211 -361.0580 -12.1166 -0.0000 0.0000

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