GENERAL INFO

Title: B6I5N2_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305156
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6I5N2
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: -1748.10719560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.4540 1.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5149 -209.5149 -194.3285 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1748.10719560 Eh
Zero-point correction 0.037912 Eh
Thermal correction to Energy 0.053701 Eh
Thermal correction to Enthalpy 0.054645 Eh
Thermal correction to Gibbs Free Energy -0.013160 Eh
Sum of electronic and zero-point Energies -1748.069284 Eh
Sum of electronic and thermal Energies -1748.053495 Eh
Sum of electronic and thermal Enthalpies -1748.052550 Eh
Sum of electronic and thermal Free Energies -1748.120355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.4540 1.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5149 -209.5149 -194.3285 0.0000 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License