GENERAL INFO

Title: /C_Te I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329728
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] (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: -3569.81139598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8210 -8.9464 1.0948 9.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.5359 -372.9529 -264.0291 -97.6608 -3.2878 -34.3285

JOB |

Energies

Energy Value Units
SCF Done: -3569.81139598 Eh
Zero-point correction 0.891089 Eh
Thermal correction to Energy 0.934710 Eh
Thermal correction to Enthalpy 0.935655 Eh
Thermal correction to Gibbs Free Energy 0.813204 Eh
Sum of electronic and zero-point Energies -3568.920307 Eh
Sum of electronic and thermal Energies -3568.876686 Eh
Sum of electronic and thermal Enthalpies -3568.875741 Eh
Sum of electronic and thermal Free Energies -3568.998192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8210 -8.9464 1.0947 9.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.5361 -372.9528 -264.0295 -97.6608 -3.2881 -34.3287

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