GENERAL INFO

Title: tfmvs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33581
Program: Gaussian 09 AS64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C3H3F3S
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: -814.007258548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4390 2.2683 -1.1484 2.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3566 -49.2566 -50.4539 -2.2153 -0.4725 1.8151

JOB |

Energies

Energy Value Units
SCF Done: -814.007258548 Eh
Zero-point correction 0.057455 Eh
Thermal correction to Energy 0.064827 Eh
Thermal correction to Enthalpy 0.065771 Eh
Thermal correction to Gibbs Free Energy 0.024632 Eh
Sum of electronic and zero-point Energies -813.949803 Eh
Sum of electronic and thermal Energies -813.942431 Eh
Sum of electronic and thermal Enthalpies -813.941487 Eh
Sum of electronic and thermal Free Energies -813.982627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4390 2.2683 -1.1484 2.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3566 -49.2566 -50.4539 -2.2153 -0.4725 1.8151

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