GENERAL INFO

Title: /Water/EG_LG_water cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32778
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: Cl
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -460.407711795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5674 -13.7546 -0.0000 14.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6260 -56.5612 -17.1730 15.9429 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -460.407711795 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 -460.407712 Eh
Sum of electronic and thermal Energies -460.406296 Eh
Sum of electronic and thermal Enthalpies -460.405351 Eh
Sum of electronic and thermal Free Energies -460.422735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5674 -13.7546 0.0000 14.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6260 -56.5612 -17.1730 15.9429 -0.0000 0.0000

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