GENERAL INFO

Title: /radicals H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337220
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1.17883065649 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
-2.1044 -2.1044 -1.5524 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.17883065649 Eh
Zero-point correction 0.010063 Eh
Thermal correction to Energy 0.012423 Eh
Thermal correction to Enthalpy 0.013367 Eh
Thermal correction to Gibbs Free Energy -0.001428 Eh
Sum of electronic and zero-point Energies -1.168768 Eh
Sum of electronic and thermal Energies -1.166408 Eh
Sum of electronic and thermal Enthalpies -1.165463 Eh
Sum of electronic and thermal Free Energies -1.180259 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
-2.1044 -2.1044 -1.5524 -0.0000 0.0000 -0.0000

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