GENERAL INFO

Title: B6I5Kr_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305152
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6I5Kr
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: -4392.30947838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -6.2189 6.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1141 -220.1141 -189.6883 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4392.30947838 Eh
Zero-point correction 0.029088 Eh
Thermal correction to Energy 0.044981 Eh
Thermal correction to Enthalpy 0.045925 Eh
Thermal correction to Gibbs Free Energy -0.023903 Eh
Sum of electronic and zero-point Energies -4392.280390 Eh
Sum of electronic and thermal Energies -4392.264498 Eh
Sum of electronic and thermal Enthalpies -4392.263554 Eh
Sum of electronic and thermal Free Energies -4392.333381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -6.2189 6.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1141 -220.1141 -189.6881 0.0000 0.0000 0.0000

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