GENERAL INFO

Title: /C_Te PhTePr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337177
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C9H12Te
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: -358.394667250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6654 1.2498 -0.5708 1.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1899 -51.4161 -77.0027 7.8019 -15.0872 -0.1540

JOB |

Energies

Energy Value Units
SCF Done: -358.394667250 Eh
Zero-point correction 0.184035 Eh
Thermal correction to Energy 0.195130 Eh
Thermal correction to Enthalpy 0.196075 Eh
Thermal correction to Gibbs Free Energy 0.143573 Eh
Sum of electronic and zero-point Energies -358.210632 Eh
Sum of electronic and thermal Energies -358.199537 Eh
Sum of electronic and thermal Enthalpies -358.198593 Eh
Sum of electronic and thermal Free Energies -358.251094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6654 1.2498 -0.5708 1.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1899 -51.4159 -77.0028 7.8020 -15.0872 -0.1539

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