GENERAL INFO

Title: /Geom_Opt HBr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79478
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: HBr
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: -2572.00655788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.1580 1.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6951 -19.6951 -15.2243 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2572.00655788 Eh
Zero-point correction 0.005908 Eh
Thermal correction to Energy 0.008269 Eh
Thermal correction to Enthalpy 0.009213 Eh
Thermal correction to Gibbs Free Energy -0.013333 Eh
Sum of electronic and zero-point Energies -2572.000650 Eh
Sum of electronic and thermal Energies -2571.998289 Eh
Sum of electronic and thermal Enthalpies -2571.997345 Eh
Sum of electronic and thermal Free Energies -2572.019890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.1580 1.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6951 -19.6951 -15.2243 0.0000 0.0000 0.0000

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