GENERAL INFO

Title: h2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67042
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: H2
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: 0 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: -1.17384974085 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
-2.0670 -1.9704 -1.7476 -0.0019 0.0035 -0.1757

JOB |

Energies

Energy Value Units
SCF Done: -1.17384974085 Eh
Zero-point correction 0.010009 Eh
Thermal correction to Energy 0.012369 Eh
Thermal correction to Enthalpy 0.013313 Eh
Thermal correction to Gibbs Free Energy -0.001476 Eh
Sum of electronic and zero-point Energies -1.163841 Eh
Sum of electronic and thermal Energies -1.161481 Eh
Sum of electronic and thermal Enthalpies -1.160537 Eh
Sum of electronic and thermal Free Energies -1.175326 Eh

IR spectrum

Selected frequency:

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
-2.0670 -1.9704 -1.7476 -0.0019 0.0035 -0.1757

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