GENERAL INFO

Title: /C_Se TMTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329825
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C40H68NNiO2P2KSe
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -6963.99335656 Eh
Zero-point correction 1.022695 Eh
Thermal correction to Energy 1.077886 Eh
Thermal correction to Enthalpy 1.078830 Eh
Thermal correction to Gibbs Free Energy 0.929540 Eh
Sum of electronic and zero-point Energies -6962.970661 Eh
Sum of electronic and thermal Energies -6962.915471 Eh
Sum of electronic and thermal Enthalpies -6962.914526 Eh
Sum of electronic and thermal Free Energies -6963.063817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1579 0.2511 3.9688 3.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.2792 -293.3587 -347.3139 -12.7020 33.1416 14.2188

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