GENERAL INFO

Title: h_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67047
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: H
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: -0.657778457039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 -0.7773 -2.6389 2.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.0760 -4.2011 -5.5251 -0.0089 -0.0301 -0.4271

JOB |

Energies

Energy Value Units
SCF Done: -0.657778457039 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 -0.010000 Eh
Sum of electronic and zero-point Energies -0.657778 Eh
Sum of electronic and thermal Energies -0.656362 Eh
Sum of electronic and thermal Enthalpies -0.655418 Eh
Sum of electronic and thermal Free Energies -0.667778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 -0.7773 -2.6389 2.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.0760 -4.2011 -5.5251 -0.0089 -0.0301 -0.4271

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