GENERAL INFO

Title: /C_Se I6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329830
Program: Gaussian 16 ES64L-G16RevB.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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -5963.27544699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0541 -1.3281 1.3604 1.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0014 -287.0001 -265.1657 -12.9673 8.5690 0.6099

JOB |

Energies

Energy Value Units
SCF Done: -5963.27544699 Eh
Zero-point correction 0.889162 Eh
Thermal correction to Energy 0.933119 Eh
Thermal correction to Enthalpy 0.934063 Eh
Thermal correction to Gibbs Free Energy 0.807579 Eh
Sum of electronic and zero-point Energies -5962.386285 Eh
Sum of electronic and thermal Energies -5962.342328 Eh
Sum of electronic and thermal Enthalpies -5962.341384 Eh
Sum of electronic and thermal Free Energies -5962.467868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0541 -1.3281 1.3604 1.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0015 -286.9999 -265.1658 -12.9673 8.5689 0.6099

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