GENERAL INFO

Title: Ethiprole_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352458
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9Cl2F3N4OS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -2413.52262810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7559 -4.8021 -2.4011 6.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9313 -159.5918 -179.6384 -21.4234 -0.6473 -10.8802

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Energies

Energy Value Units
SCF Done: -2413.52262810 Eh
Zero-point correction 0.211704 Eh
Thermal correction to Energy 0.234087 Eh
Thermal correction to Enthalpy 0.235031 Eh
Thermal correction to Gibbs Free Energy 0.157728 Eh
Sum of electronic and zero-point Energies -2413.310924 Eh
Sum of electronic and thermal Energies -2413.288541 Eh
Sum of electronic and thermal Enthalpies -2413.287597 Eh
Sum of electronic and thermal Free Energies -2413.364900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7559 -4.8021 -2.4011 6.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9313 -159.5918 -179.6384 -21.4234 -0.6472 -10.8802

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Energies

Energy Value Units
SCF Done: -2413.52262810 Eh

Energy Value Units
HF -2413.5226281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7559 -4.8021 -2.4011 6.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9313 -159.5918 -179.6384 -21.4234 -0.6472 -10.8802

JOB |

Energies

Energy Value Units
SCF Done: -2413.52262810 Eh

Energy Value Units
HF -2413.5226281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7559 -4.8021 -2.4011 6.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9313 -159.5918 -179.6384 -21.4234 -0.6472 -10.8802

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -2413.63001708 Eh

Energy Value Units
HF -2413.6300171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9448 -4.8617 -2.6786 6.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3770 -158.9791 -177.7865 -21.7082 -1.9698 -10.6923

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