GENERAL INFO

Title: 1-B10I9Kr_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305091
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10I9Kr
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: -5683.27798161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -6.9422 6.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.4808 -353.4808 -330.9782 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5683.27798161 Eh
Zero-point correction 0.050594 Eh
Thermal correction to Energy 0.076784 Eh
Thermal correction to Enthalpy 0.077728 Eh
Thermal correction to Gibbs Free Energy -0.015075 Eh
Sum of electronic and zero-point Energies -5683.227387 Eh
Sum of electronic and thermal Energies -5683.201197 Eh
Sum of electronic and thermal Enthalpies -5683.200253 Eh
Sum of electronic and thermal Free Energies -5683.293057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -6.9422 6.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.4808 -353.4808 -330.9782 0.0000 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License