GENERAL INFO

Title: H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193742
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 50.00000 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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1.16908755242 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
-2.0246 -2.0246 -1.5089 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.16908755242 Eh
Zero-point correction 0.010118 Eh
Thermal correction to Energy 0.013073 Eh
Thermal correction to Enthalpy 0.014254 Eh
Thermal correction to Gibbs Free Energy -0.000563 Eh
Sum of electronic and zero-point Energies -1.158969 Eh
Sum of electronic and thermal Energies -1.156015 Eh
Sum of electronic and thermal Enthalpies -1.154833 Eh
Sum of electronic and thermal Free Energies -1.169651 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
-2.0246 -2.0246 -1.5089 0.0000 0.0000 0.0000

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