GENERAL INFO

Title: /C_S I6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337246
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jesus, Jover
Formula: C35H60NiP2S
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: -3959.90488219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1019 -0.8737 1.3265 1.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0890 -277.7599 -260.2190 -8.7258 8.7269 2.7269

JOB |

Energies

Energy Value Units
SCF Done: -3959.90488219 Eh
Zero-point correction 0.890695 Eh
Thermal correction to Energy 0.934058 Eh
Thermal correction to Enthalpy 0.935002 Eh
Thermal correction to Gibbs Free Energy 0.810526 Eh
Sum of electronic and zero-point Energies -3959.014187 Eh
Sum of electronic and thermal Energies -3958.970825 Eh
Sum of electronic and thermal Enthalpies -3958.969880 Eh
Sum of electronic and thermal Free Energies -3959.094356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1019 -0.8737 1.3265 1.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0888 -277.7599 -260.2189 -8.7257 8.7271 2.7269

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