GENERAL INFO

Title: H2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1086
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D*H NOp 8

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1.16711042474 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
-2.0376 -2.0376 -1.5125 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.16711042474 Eh
Zero-point correction 0.010153 Eh
Thermal correction to Energy 0.012514 Eh
Thermal correction to Enthalpy 0.013458 Eh
Thermal correction to Gibbs Free Energy -0.001337 Eh
Sum of electronic and zero-point Energies -1.156957 Eh
Sum of electronic and thermal Energies -1.154597 Eh
Sum of electronic and thermal Enthalpies -1.153652 Eh
Sum of electronic and thermal Free Energies -1.168448 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
-2.0376 -2.0376 -1.5125 -0.0000 0.0000 0.0000

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