GENERAL INFO

Title: /Gaussian H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/217027
Program: Gaussian 16 AM64L-G16RevC.01
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: -1.16681514887 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
-1.7897 -1.9528 -1.5996 0.0365 0.2485 0.0531

JOB |

Energies

Energy Value Units
SCF Done: -1.16681514887 Eh
Zero-point correction 0.010027 Eh
Thermal correction to Energy 0.012387 Eh
Thermal correction to Enthalpy 0.013331 Eh
Thermal correction to Gibbs Free Energy -0.001490 Eh
Sum of electronic and zero-point Energies -1.156788 Eh
Sum of electronic and thermal Energies -1.154428 Eh
Sum of electronic and thermal Enthalpies -1.153484 Eh
Sum of electronic and thermal Free Energies -1.168306 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
-1.7897 -1.9528 -1.5996 0.0365 0.2485 0.0531

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