GENERAL INFO

Title: /C_Te I7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329726
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C33H63NiO2P2KTe
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: -4245.83691963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1830 -2.0194 -10.6197 11.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1138 -323.3665 -366.9769 -3.1590 -104.7011 -72.2432

JOB |

Energies

Energy Value Units
SCF Done: -4245.83691963 Eh
Zero-point correction 0.921718 Eh
Thermal correction to Energy 0.969888 Eh
Thermal correction to Enthalpy 0.970832 Eh
Thermal correction to Gibbs Free Energy 0.834461 Eh
Sum of electronic and zero-point Energies -4244.915202 Eh
Sum of electronic and thermal Energies -4244.867032 Eh
Sum of electronic and thermal Enthalpies -4244.866088 Eh
Sum of electronic and thermal Free Energies -4245.002458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1830 -2.0194 -10.6197 11.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1139 -323.3665 -366.9769 -3.1590 -104.7011 -72.2432

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