GENERAL INFO

Title: /Water/EG_LG_water i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32774
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: I
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

Full point group
Full point group OH NOp 48

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: -11.5794289126 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
-25.9124 -25.9124 -25.9124 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -11.5794289126 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 -0.016848 Eh
Sum of electronic and zero-point Energies -11.579429 Eh
Sum of electronic and thermal Energies -11.578013 Eh
Sum of electronic and thermal Enthalpies -11.577068 Eh
Sum of electronic and thermal Free Energies -11.596277 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
-25.9124 -25.9124 -25.9124 0.0000 0.0000 -0.0000

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