GENERAL INFO

Title: B6I5_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305149
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6I5
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: -1638.45127459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -1.0808 1.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7337 -198.7337 -179.4465 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1638.45127459 Eh
Zero-point correction 0.027469 Eh
Thermal correction to Energy 0.041341 Eh
Thermal correction to Enthalpy 0.042285 Eh
Thermal correction to Gibbs Free Energy -0.021577 Eh
Sum of electronic and zero-point Energies -1638.423806 Eh
Sum of electronic and thermal Energies -1638.409934 Eh
Sum of electronic and thermal Enthalpies -1638.408990 Eh
Sum of electronic and thermal Free Energies -1638.472852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0808 1.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7338 -198.7338 -179.4466 0.0000 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License