GENERAL INFO

Title: /HFIP_FES/Cl Cl_opt+freq_hfip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302063
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: Cl
Calculation type: Geometry optimization Minimum
Method(s): nosymm mn15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -460.226252858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1319 -17.1319 -17.1319 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -460.226252858 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.015023 Eh
Sum of electronic and zero-point Energies -460.226253 Eh
Sum of electronic and thermal Energies -460.224837 Eh
Sum of electronic and thermal Enthalpies -460.223892 Eh
Sum of electronic and thermal Free Energies -460.241276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1319 -17.1319 -17.1319 -0.0000 -0.0000 -0.0000

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