GENERAL INFO

Title: H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337454
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: H2
Calculation type: Geometry optimization Minimum
Method(s): RM06L - 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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1.16681663127 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
-1.8821 -1.9082 -1.5525 -0.0645 0.1795 -0.1469

JOB |

Energies

Energy Value Units
SCF Done: -1.16681663127 Eh
Zero-point correction 0.010017 Eh
Thermal correction to Energy 0.012378 Eh
Thermal correction to Enthalpy 0.013322 Eh
Thermal correction to Gibbs Free Energy -0.001500 Eh
Sum of electronic and zero-point Energies -1.156799 Eh
Sum of electronic and thermal Energies -1.154439 Eh
Sum of electronic and thermal Enthalpies -1.153495 Eh
Sum of electronic and thermal Free Energies -1.168317 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
-1.8821 -1.9082 -1.5525 -0.0645 0.1795 -0.1469

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