GENERAL INFO

Title: /C_Te KTePr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329729
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C7H15O2KTe
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: -1034.45458656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1549 2.2242 13.1294 15.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5698 -60.7333 47.8753 -31.9850 64.4989 98.2725

JOB |

Energies

Energy Value Units
SCF Done: -1034.45458656 Eh
Zero-point correction 0.217466 Eh
Thermal correction to Energy 0.232548 Eh
Thermal correction to Enthalpy 0.233492 Eh
Thermal correction to Gibbs Free Energy 0.168427 Eh
Sum of electronic and zero-point Energies -1034.237121 Eh
Sum of electronic and thermal Energies -1034.222039 Eh
Sum of electronic and thermal Enthalpies -1034.221095 Eh
Sum of electronic and thermal Free Energies -1034.286160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1549 2.2242 13.1294 15.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5698 -60.7333 47.8754 -31.9849 64.4989 98.2726

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