GENERAL INFO

Title: /Hydrides dimer-hydride
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321096
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C86H78Fe2N12
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 C1 NOp 1

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: -4227.07545137 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
-490.9477 -522.5430 -569.9878 -0.0004 -61.3543 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -4227.07545137 Eh
Zero-point correction 1.452841 Eh
Thermal correction to Energy 1.541522 Eh
Thermal correction to Enthalpy 1.542466 Eh
Thermal correction to Gibbs Free Energy 1.327799 Eh
Sum of electronic and zero-point Energies -4225.622610 Eh
Sum of electronic and thermal Energies -4225.533929 Eh
Sum of electronic and thermal Enthalpies -4225.532985 Eh
Sum of electronic and thermal Free Energies -4225.747652 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
-490.9477 -522.5430 -569.9878 -0.0004 -61.3543 -0.0002

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