GENERAL INFO

Title: triplet_EDA_complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97564
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12BrF3O2S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -3847.60212611 Eh

Spin

S^2

S**2 before annihilation = 2.0106

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3242 4.5995 1.5404 7.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8223 -111.2170 -128.0271 -5.1560 3.5735 8.9261

JOB |

Energies

Energy Value Units
SCF Done: -3847.60212611 Eh
Zero-point correction 0.213655 Eh
Thermal correction to Energy 0.233896 Eh
Thermal correction to Enthalpy 0.234841 Eh
Thermal correction to Gibbs Free Energy 0.157373 Eh
Sum of electronic and zero-point Energies -3847.388471 Eh
Sum of electronic and thermal Energies -3847.368230 Eh
Sum of electronic and thermal Enthalpies -3847.367285 Eh
Sum of electronic and thermal Free Energies -3847.444753 Eh

Spin

S^2

S**2 before annihilation = 2.0106

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3242 4.5995 1.5404 7.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8224 -111.2170 -128.0271 -5.1560 3.5735 8.9261

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