GENERAL INFO

Title: /Geom_Opt KCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79474
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: ClK
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: -1060.19868865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 12.4294 12.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9964 -24.9964 -25.8838 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1060.19868865 Eh
Zero-point correction 0.000475 Eh
Thermal correction to Energy 0.003383 Eh
Thermal correction to Enthalpy 0.004327 Eh
Thermal correction to Gibbs Free Energy -0.023142 Eh
Sum of electronic and zero-point Energies -1060.198213 Eh
Sum of electronic and thermal Energies -1060.195306 Eh
Sum of electronic and thermal Enthalpies -1060.194361 Eh
Sum of electronic and thermal Free Energies -1060.221831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 12.4294 12.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9964 -24.9964 -25.8838 0.0000 0.0000 0.0000

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