GENERAL INFO

Title: //ht_paper_misc h2_h2o_m06l//ht_paper_misc/h2_h2o_m06l H2 m06l-h2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195573
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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: -1.16757060113 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
-2.0387 -2.0387 -1.5279 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.16757060113 Eh
Zero-point correction 0.010012 Eh
Thermal correction to Energy 0.012373 Eh
Thermal correction to Enthalpy 0.013317 Eh
Thermal correction to Gibbs Free Energy -0.001479 Eh
Sum of electronic and zero-point Energies -1.157558 Eh
Sum of electronic and thermal Energies -1.155198 Eh
Sum of electronic and thermal Enthalpies -1.154254 Eh
Sum of electronic and thermal Free Energies -1.169050 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
-2.0387 -2.0387 -1.5279 -0.0000 -0.0000 0.0000

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