GENERAL INFO

Title: /Small_Molecules H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251495
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: H2
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1.17490084045 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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
-1.4273 -2.0048 -2.0048 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.17490084045 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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
-1.4273 -2.0048 -2.0048 0.0000 0.0000 -0.0000

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