GENERAL INFO

Title: H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: H2
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1.16903935556 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
-2.0250 -2.0250 -1.5084 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.16903935556 Eh
Zero-point correction 0.010114 Eh
Thermal correction to Energy 0.013069 Eh
Thermal correction to Enthalpy 0.014250 Eh
Thermal correction to Gibbs Free Energy -0.001171 Eh
Sum of electronic and zero-point Energies -1.158925 Eh
Sum of electronic and thermal Energies -1.155971 Eh
Sum of electronic and thermal Enthalpies -1.154789 Eh
Sum of electronic and thermal Free Energies -1.170210 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
-2.0250 -2.0250 -1.5084 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License