GENERAL INFO

Title: h2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H2
Calculation type: Single point Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1.17556854684 Eh
Zero-point correction 0.010142 Eh
Thermal correction to Energy 0.012502 Eh
Thermal correction to Enthalpy 0.013446 Eh
Thermal correction to Gibbs Free Energy -0.001346 Eh
Sum of electronic and zero-point Energies -1.165427 Eh
Sum of electronic and thermal Energies -1.163066 Eh
Sum of electronic and thermal Enthalpies -1.162122 Eh
Sum of electronic and thermal Free Energies -1.176914 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
-1.5856 -2.0101 -2.0101 0.0000 0.0000 0.0000

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