GENERAL INFO

Title: /C_Se I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329832
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C40H68NNiO2P2KSe
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -6964.01396854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2288 -5.1939 2.7256 10.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0816 -378.2068 -339.6481 19.6793 11.9299 0.1892

JOB |

Energies

Energy Value Units
SCF Done: -6964.01396854 Eh
Zero-point correction 1.024320 Eh
Thermal correction to Energy 1.079904 Eh
Thermal correction to Enthalpy 1.080848 Eh
Thermal correction to Gibbs Free Energy 0.932310 Eh
Sum of electronic and zero-point Energies -6962.989648 Eh
Sum of electronic and thermal Energies -6962.934065 Eh
Sum of electronic and thermal Enthalpies -6962.933120 Eh
Sum of electronic and thermal Free Energies -6963.081659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2288 -5.1939 2.7256 10.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0819 -378.2068 -339.6483 19.6791 11.9297 0.1890

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