GENERAL INFO

Title: /NF-BM NF-BM-R3_P3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93415
Program: Gaussian 16 AM64L-G16RevA.03
Author: Tolbatov, Iogann
Formula: HCl
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 2.350000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -460.844959324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2810 0.2268 -0.2433 1.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9092 -14.2367 -13.9405 0.7036 0.1370 0.1445

JOB |

Energies

Energy Value Units
SCF Done: -460.844959324 Eh
Zero-point correction 0.006677 Eh
Thermal correction to Energy 0.009038 Eh
Thermal correction to Enthalpy 0.009982 Eh
Thermal correction to Gibbs Free Energy -0.011208 Eh
Sum of electronic and zero-point Energies -460.838282 Eh
Sum of electronic and thermal Energies -460.835921 Eh
Sum of electronic and thermal Enthalpies -460.834977 Eh
Sum of electronic and thermal Free Energies -460.856168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2810 0.2268 -0.2433 1.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9092 -14.2367 -13.9405 0.7036 0.1370 0.1445

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