GENERAL INFO

Title: 2-B10Br9Kr_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305102
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Br9Kr
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: -26171.2114359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9729 3.6261 -0.0000 6.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1169 -274.7800 -272.4711 11.8819 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -26171.2114359 Eh
Zero-point correction 0.053289 Eh
Thermal correction to Energy 0.078152 Eh
Thermal correction to Enthalpy 0.079097 Eh
Thermal correction to Gibbs Free Energy -0.008335 Eh
Sum of electronic and zero-point Energies -26171.158147 Eh
Sum of electronic and thermal Energies -26171.133284 Eh
Sum of electronic and thermal Enthalpies -26171.132339 Eh
Sum of electronic and thermal Free Energies -26171.219771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9729 3.6261 0.0000 6.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1169 -274.7800 -272.4711 11.8819 -0.0000 -0.0000

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