GENERAL INFO

Title: Ethiprole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352460
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: -2413.52271019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7783 -4.6978 -2.3964 6.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9081 -159.6827 -179.5237 -21.6639 -0.4586 -11.0271

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Energies

Energy Value Units
SCF Done: -2413.52271019 Eh
Zero-point correction 0.211690 Eh
Thermal correction to Energy 0.234984 Eh
Thermal correction to Enthalpy 0.235928 Eh
Thermal correction to Gibbs Free Energy 0.155339 Eh
Sum of electronic and zero-point Energies -2413.311020 Eh
Sum of electronic and thermal Energies -2413.287726 Eh
Sum of electronic and thermal Enthalpies -2413.286782 Eh
Sum of electronic and thermal Free Energies -2413.367371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7783 -4.6978 -2.3964 6.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9081 -159.6827 -179.5237 -21.6639 -0.4586 -11.0271

JOB |

Energies

Energy Value Units
SCF Done: -2413.52271019 Eh

Energy Value Units
HF -2413.5227102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7783 -4.6978 -2.3964 6.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9081 -159.6827 -179.5237 -21.6639 -0.4586 -11.0271

JOB |

Energies

Energy Value Units
SCF Done: -2413.52271019 Eh

Energy Value Units
HF -2413.5227102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7783 -4.6978 -2.3964 6.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9081 -159.6827 -179.5237 -21.6639 -0.4586 -11.0271

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2413.63001700 Eh

Energy Value Units
HF -2413.630017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9619 -4.7667 -2.6713 6.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3680 -159.0636 -177.6778 -21.9240 -1.7913 -10.8323

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