GENERAL INFO

Title: 03_H2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120438
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: H2
Calculation type: Geometry optimization Minimum
Method(s): B3LYP AsymmetricIEFPCM - 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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1.17820900091 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
-2.0311 -2.0311 -1.5068 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.17820900091 Eh
Zero-point correction 0.010139 Eh
Thermal correction to Energy 0.012499 Eh
Thermal correction to Enthalpy 0.013443 Eh
Thermal correction to Gibbs Free Energy -0.001351 Eh
Sum of electronic and zero-point Energies -1.168070 Eh
Sum of electronic and thermal Energies -1.165710 Eh
Sum of electronic and thermal Enthalpies -1.164766 Eh
Sum of electronic and thermal Free Energies -1.179560 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
-2.0311 -2.0311 -1.5068 0.0000 -0.0000 -0.0000

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