GENERAL INFO

Title: B6Cl5Kr_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305172
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6Cl5Kr
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: -5204.51871465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 9.1019 9.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8981 -141.8981 -123.0350 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5204.51871465 Eh
Zero-point correction 0.032943 Eh
Thermal correction to Energy 0.046857 Eh
Thermal correction to Enthalpy 0.047801 Eh
Thermal correction to Gibbs Free Energy -0.010800 Eh
Sum of electronic and zero-point Energies -5204.485772 Eh
Sum of electronic and thermal Energies -5204.471858 Eh
Sum of electronic and thermal Enthalpies -5204.470913 Eh
Sum of electronic and thermal Free Energies -5204.529514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 9.1019 9.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8982 -141.8982 -123.0350 0.0000 -0.0000 -0.0000

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