GENERAL INFO

Title: /Geom_Opt HI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79477
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: HI
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: 0 1

Full point group
Full point group C*V NOp 4

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -12.0114830414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.1479 1.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6519 -22.6519 -17.4895 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -12.0114830414 Eh
Zero-point correction 0.004956 Eh
Thermal correction to Energy 0.007317 Eh
Thermal correction to Enthalpy 0.008261 Eh
Thermal correction to Gibbs Free Energy -0.015203 Eh
Sum of electronic and zero-point Energies -12.006527 Eh
Sum of electronic and thermal Energies -12.004166 Eh
Sum of electronic and thermal Enthalpies -12.003222 Eh
Sum of electronic and thermal Free Energies -12.026686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.1479 1.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6519 -22.6519 -17.4895 0.0000 0.0000 0.0000

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