GENERAL INFO

Title: /C_Se I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337202
Program: Gaussian 09 ES64L-G09RevD.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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -6964.01520671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3697 -5.2853 11.7445 12.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.3631 -386.6831 -369.4229 -54.1471 134.4695 80.0852

JOB |

Energies

Energy Value Units
SCF Done: -6964.01520671 Eh
Zero-point correction 1.023730 Eh
Thermal correction to Energy 1.079436 Eh
Thermal correction to Enthalpy 1.080380 Eh
Thermal correction to Gibbs Free Energy 0.927307 Eh
Sum of electronic and zero-point Energies -6962.991477 Eh
Sum of electronic and thermal Energies -6962.935771 Eh
Sum of electronic and thermal Enthalpies -6962.934826 Eh
Sum of electronic and thermal Free Energies -6963.087900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3697 -5.2853 11.7445 12.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.3631 -386.6825 -369.4229 -54.1469 134.4697 80.0853

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