GENERAL INFO

Title: /C_S I7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337245
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C33H63NiO2P2KS
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: -4635.97128348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5673 -0.4487 -9.0517 9.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6180 -300.1433 -350.5122 20.9485 -83.2245 -56.6209

JOB |

Energies

Energy Value Units
SCF Done: -4635.97128348 Eh
Zero-point correction 0.923277 Eh
Thermal correction to Energy 0.970570 Eh
Thermal correction to Enthalpy 0.971514 Eh
Thermal correction to Gibbs Free Energy 0.839338 Eh
Sum of electronic and zero-point Energies -4635.048006 Eh
Sum of electronic and thermal Energies -4635.000713 Eh
Sum of electronic and thermal Enthalpies -4634.999769 Eh
Sum of electronic and thermal Free Energies -4635.131946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5673 -0.4487 -9.0517 9.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6181 -300.1433 -350.5122 20.9484 -83.2246 -56.6210

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