GENERAL INFO

Title: H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193467
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: H 2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1.17238365019 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
-2.0308 -2.0308 -1.5062 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.17238365019 Eh
Zero-point correction 0.010158 Eh
Thermal correction to Energy 0.012519 Eh
Thermal correction to Enthalpy 0.013463 Eh
Thermal correction to Gibbs Free Energy -0.001329 Eh
Sum of electronic and zero-point Energies -1.162225 Eh
Sum of electronic and thermal Energies -1.159865 Eh
Sum of electronic and thermal Enthalpies -1.158921 Eh
Sum of electronic and thermal Free Energies -1.173712 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
-2.0308 -2.0308 -1.5062 -0.0000 -0.0000 0.0000

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