GENERAL INFO

Title: EDA_complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97561
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12BrF3O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -3847.63730447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5867 1.6983 -0.1709 3.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3889 -113.3478 -127.1472 0.7421 -2.4722 3.8371

JOB |

Energies

Energy Value Units
SCF Done: -3847.63730447 Eh
Zero-point correction 0.215297 Eh
Thermal correction to Energy 0.234988 Eh
Thermal correction to Enthalpy 0.235933 Eh
Thermal correction to Gibbs Free Energy 0.162209 Eh
Sum of electronic and zero-point Energies -3847.422008 Eh
Sum of electronic and thermal Energies -3847.402316 Eh
Sum of electronic and thermal Enthalpies -3847.401372 Eh
Sum of electronic and thermal Free Energies -3847.475096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5867 1.6983 -0.1709 3.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3889 -113.3478 -127.1472 0.7421 -2.4722 3.8371

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