GENERAL INFO

Title: Ethiprole_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352459
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

JOB |

Energies

Energy Value Units
SCF Done: -2413.52158939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9855 -5.7937 -2.6509 7.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2440 -159.7244 -179.6891 -24.2421 -1.1733 -9.7111

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Energies

Energy Value Units
SCF Done: -2413.52158939 Eh
Zero-point correction 0.211610 Eh
Thermal correction to Energy 0.235006 Eh
Thermal correction to Enthalpy 0.235950 Eh
Thermal correction to Gibbs Free Energy 0.154812 Eh
Sum of electronic and zero-point Energies -2413.309980 Eh
Sum of electronic and thermal Energies -2413.286584 Eh
Sum of electronic and thermal Enthalpies -2413.285640 Eh
Sum of electronic and thermal Free Energies -2413.366778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9855 -5.7937 -2.6509 7.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2440 -159.7244 -179.6891 -24.2421 -1.1733 -9.7111

JOB |

Energies

Energy Value Units
SCF Done: -2413.52158939 Eh

Energy Value Units
HF -2413.5215894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9855 -5.7937 -2.6509 7.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2440 -159.7244 -179.6891 -24.2421 -1.1733 -9.7111

JOB |

Energies

Energy Value Units
SCF Done: -2413.52158939 Eh

Energy Value Units
HF -2413.5215894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9855 -5.7937 -2.6509 7.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2440 -159.7244 -179.6891 -24.2421 -1.1733 -9.7111

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2413.62925610 Eh

Energy Value Units
HF -2413.6292561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1721 -5.7924 -2.9506 7.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6552 -159.1197 -177.8750 -24.2653 -2.5597 -9.7160

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