GENERAL INFO

Title: /Water/EG_LG_water sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32762
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: HS
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -398.953092371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.3246 1.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3505 -21.3505 -16.6695 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -398.953092371 Eh
Zero-point correction 0.005842 Eh
Thermal correction to Energy 0.008202 Eh
Thermal correction to Enthalpy 0.009146 Eh
Thermal correction to Gibbs Free Energy -0.012022 Eh
Sum of electronic and zero-point Energies -398.947251 Eh
Sum of electronic and thermal Energies -398.944890 Eh
Sum of electronic and thermal Enthalpies -398.943946 Eh
Sum of electronic and thermal Free Energies -398.965114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.3246 1.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3505 -21.3505 -16.6695 -0.0000 0.0000 0.0000

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