GENERAL INFO

Title: B6I5He_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305155
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6HeI5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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: -1641.36668400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.3022 1.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9142 -199.9142 -180.3339 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1641.36668400 Eh
Zero-point correction 0.027723 Eh
Thermal correction to Energy 0.044224 Eh
Thermal correction to Enthalpy 0.045168 Eh
Thermal correction to Gibbs Free Energy -0.027652 Eh
Sum of electronic and zero-point Energies -1641.338961 Eh
Sum of electronic and thermal Energies -1641.322460 Eh
Sum of electronic and thermal Enthalpies -1641.321516 Eh
Sum of electronic and thermal Free Energies -1641.394336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.3022 1.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9142 -199.9142 -180.3339 0.0000 0.0000 -0.0000

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