GENERAL INFO

Title: /C_Se RETS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329746
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C35H60NiP2Se
Calculation type: Geometry optimization TS
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: -5963.27386015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6366 -0.7915 0.8767 4.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.5751 -292.7446 -272.1415 -67.7593 -22.5921 11.0304

JOB |

Energies

Energy Value Units
SCF Done: -5963.27386015 Eh
Zero-point correction 0.888931 Eh
Thermal correction to Energy 0.931960 Eh
Thermal correction to Enthalpy 0.932905 Eh
Thermal correction to Gibbs Free Energy 0.812880 Eh
Sum of electronic and zero-point Energies -5962.384929 Eh
Sum of electronic and thermal Energies -5962.341900 Eh
Sum of electronic and thermal Enthalpies -5962.340956 Eh
Sum of electronic and thermal Free Energies -5962.460980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6366 -0.7915 0.8768 4.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.5751 -292.7445 -272.1415 -67.7593 -22.5921 11.0305

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