GENERAL INFO

Title: 2-B10Br9Xe_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305101
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Br9Xe
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -23746.8440228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0457 7.1855 0.0000 7.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5388 -266.9338 -281.9235 14.0788 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -23746.8440228 Eh
Zero-point correction 0.053412 Eh
Thermal correction to Energy 0.078224 Eh
Thermal correction to Enthalpy 0.079168 Eh
Thermal correction to Gibbs Free Energy -0.008366 Eh
Sum of electronic and zero-point Energies -23746.790610 Eh
Sum of electronic and thermal Energies -23746.765799 Eh
Sum of electronic and thermal Enthalpies -23746.764855 Eh
Sum of electronic and thermal Free Energies -23746.852389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0457 7.1855 0.0000 7.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5388 -266.9338 -281.9235 14.0788 0.0000 -0.0000

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