GENERAL INFO

Title: /Hydrides less_stable_hydride_with_coordinated_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321093
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C47H47FeN5O
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: -2291.15040064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2912 1.8051 -2.1022 2.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.0618 -278.0605 -289.1287 -3.0061 -0.6695 -8.9991

JOB |

Energies

Energy Value Units
SCF Done: -2291.15040064 Eh
Zero-point correction 0.844686 Eh
Thermal correction to Energy 0.892287 Eh
Thermal correction to Enthalpy 0.893231 Eh
Thermal correction to Gibbs Free Energy 0.765437 Eh
Sum of electronic and zero-point Energies -2290.305714 Eh
Sum of electronic and thermal Energies -2290.258114 Eh
Sum of electronic and thermal Enthalpies -2290.257169 Eh
Sum of electronic and thermal Free Energies -2290.384964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2912 1.8051 -2.1022 2.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.0618 -278.0605 -289.1287 -3.0061 -0.6695 -8.9991

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