GENERAL INFO

Title: /C_Te HTePr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337179
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C3H8Te
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: -127.261636950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3106 1.5374 -0.4250 1.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6005 -17.4620 -42.5597 17.4749 -5.0668 2.5706

JOB |

Energies

Energy Value Units
SCF Done: -127.261636950 Eh
Zero-point correction 0.100558 Eh
Thermal correction to Energy 0.107023 Eh
Thermal correction to Enthalpy 0.107967 Eh
Thermal correction to Gibbs Free Energy 0.069016 Eh
Sum of electronic and zero-point Energies -127.161079 Eh
Sum of electronic and thermal Energies -127.154614 Eh
Sum of electronic and thermal Enthalpies -127.153670 Eh
Sum of electronic and thermal Free Energies -127.192621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3106 1.5374 -0.4250 1.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6005 -17.4620 -42.5597 17.4749 -5.0668 2.5706

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