GENERAL INFO

Title: /C_Te I6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337175
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: -3569.76258801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5401 -2.3311 1.0216 2.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4234 -292.9130 -269.7982 -16.9134 6.2395 -5.3502

JOB |

Energies

Energy Value Units
SCF Done: -3569.76258801 Eh
Zero-point correction 0.889169 Eh
Thermal correction to Energy 0.933269 Eh
Thermal correction to Enthalpy 0.934213 Eh
Thermal correction to Gibbs Free Energy 0.808209 Eh
Sum of electronic and zero-point Energies -3568.873419 Eh
Sum of electronic and thermal Energies -3568.829319 Eh
Sum of electronic and thermal Enthalpies -3568.828375 Eh
Sum of electronic and thermal Free Energies -3568.954379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5401 -2.3311 1.0216 2.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4234 -292.9130 -269.7982 -16.9134 6.2395 -5.3502

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