GENERAL INFO

Title: /C_Se I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337193
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C35H60NiP2Se
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: -5963.32163982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5172 -8.5315 1.0230 8.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.1135 -367.0475 -262.8564 -90.2590 -2.6193 -33.3572

JOB |

Energies

Energy Value Units
SCF Done: -5963.32163982 Eh
Zero-point correction 0.891430 Eh
Thermal correction to Energy 0.934952 Eh
Thermal correction to Enthalpy 0.935896 Eh
Thermal correction to Gibbs Free Energy 0.813390 Eh
Sum of electronic and zero-point Energies -5962.430209 Eh
Sum of electronic and thermal Energies -5962.386688 Eh
Sum of electronic and thermal Enthalpies -5962.385744 Eh
Sum of electronic and thermal Free Energies -5962.508250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5172 -8.5315 1.0229 8.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.1137 -367.0473 -262.8566 -90.2591 -2.6195 -33.3573

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