GENERAL INFO

Title: /C_Te I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329734
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C40H68NNiO2P2KTe
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: -4570.51339547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5736 -8.4420 -5.6602 12.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-481.0911 -420.2674 -389.7485 -135.2138 -87.4809 -66.3840

JOB |

Energies

Energy Value Units
SCF Done: -4570.51339547 Eh
Zero-point correction 1.024225 Eh
Thermal correction to Energy 1.079677 Eh
Thermal correction to Enthalpy 1.080621 Eh
Thermal correction to Gibbs Free Energy 0.928948 Eh
Sum of electronic and zero-point Energies -4569.489171 Eh
Sum of electronic and thermal Energies -4569.433718 Eh
Sum of electronic and thermal Enthalpies -4569.432774 Eh
Sum of electronic and thermal Free Energies -4569.584447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5736 -8.4420 -5.6602 12.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-481.0912 -420.2676 -389.7486 -135.2139 -87.4809 -66.3841

Report data Creative Commons License
This HTML file Creative Commons License