GENERAL INFO

Title: B6Cl5_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305169
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6Cl5
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: -2450.66167105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0697 2.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6920 -121.6920 -104.5743 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2450.66167105 Eh
Zero-point correction 0.030823 Eh
Thermal correction to Energy 0.043075 Eh
Thermal correction to Enthalpy 0.044019 Eh
Thermal correction to Gibbs Free Energy -0.013987 Eh
Sum of electronic and zero-point Energies -2450.630848 Eh
Sum of electronic and thermal Energies -2450.618596 Eh
Sum of electronic and thermal Enthalpies -2450.617652 Eh
Sum of electronic and thermal Free Energies -2450.675658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0697 2.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6920 -121.6920 -104.5743 -0.0000 0.0000 0.0000

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