GENERAL INFO

Title: /C_Te RETS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337182
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C35H60NiP2Te
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -3569.76779149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4703 -1.3216 0.4645 5.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.1780 -308.1453 -278.3031 -80.8487 -28.4855 1.7889

JOB |

Energies

Energy Value Units
SCF Done: -3569.76779149 Eh
Zero-point correction 0.888929 Eh
Thermal correction to Energy 0.932106 Eh
Thermal correction to Enthalpy 0.933050 Eh
Thermal correction to Gibbs Free Energy 0.812309 Eh
Sum of electronic and zero-point Energies -3568.878863 Eh
Sum of electronic and thermal Energies -3568.835686 Eh
Sum of electronic and thermal Enthalpies -3568.834742 Eh
Sum of electronic and thermal Free Energies -3568.955482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4702 -1.3216 0.4645 5.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.1780 -308.1454 -278.3031 -80.8486 -28.4855 1.7889

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