GENERAL INFO

Title: B6I5Ne_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305154
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6I5Ne
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: -1767.43227840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.9531 1.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2778 -203.2778 -183.5471 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1767.43227840 Eh
Zero-point correction 0.027695 Eh
Thermal correction to Energy 0.044237 Eh
Thermal correction to Enthalpy 0.045182 Eh
Thermal correction to Gibbs Free Energy -0.028750 Eh
Sum of electronic and zero-point Energies -1767.404583 Eh
Sum of electronic and thermal Energies -1767.388041 Eh
Sum of electronic and thermal Enthalpies -1767.387097 Eh
Sum of electronic and thermal Free Energies -1767.461028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.9532 1.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2777 -203.2777 -183.5470 0.0000 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License