GENERAL INFO

Title: H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480677
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: H2
Calculation type: Geometry optimization Minimum
Method(s): RM06
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 SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -1.16653161337 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
-1.9948 -1.9948 -1.4324 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.16653161337 Eh
Zero-point correction 0.010084 Eh
Thermal correction to Energy 0.012445 Eh
Thermal correction to Enthalpy 0.013389 Eh
Thermal correction to Gibbs Free Energy -0.001442 Eh
Sum of electronic and zero-point Energies -1.156447 Eh
Sum of electronic and thermal Energies -1.154087 Eh
Sum of electronic and thermal Enthalpies -1.153143 Eh
Sum of electronic and thermal Free Energies -1.167973 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
-1.9948 -1.9948 -1.4324 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.17018081031 Eh

Energy Value Units
HF -1.1701808 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
-2.0781 -2.0781 -1.5298 -0.0000 -0.0000 0.0000

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