GENERAL INFO

Title: fluquinconazole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432306
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H8Cl2FN5O
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: -1984.13381409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7894 1.7402 -0.5541 2.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4172 -175.7577 -149.4733 -13.9875 -4.6287 2.4305

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Energies

Energy Value Units
SCF Done: -1984.13381409 Eh
Zero-point correction 0.219483 Eh
Thermal correction to Energy 0.239015 Eh
Thermal correction to Enthalpy 0.239959 Eh
Thermal correction to Gibbs Free Energy 0.168719 Eh
Sum of electronic and zero-point Energies -1983.914331 Eh
Sum of electronic and thermal Energies -1983.894799 Eh
Sum of electronic and thermal Enthalpies -1983.893855 Eh
Sum of electronic and thermal Free Energies -1983.965095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7894 1.7402 -0.5541 2.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4172 -175.7577 -149.4733 -13.9875 -4.6287 2.4305

JOB |

Energies

Energy Value Units
SCF Done: -1984.13381409 Eh

Energy Value Units
HF -1984.1338141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7894 1.7402 -0.5541 2.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4172 -175.7577 -149.4733 -13.9875 -4.6287 2.4305

JOB |

Energies

Energy Value Units
SCF Done: -1984.13381409 Eh

Energy Value Units
HF -1984.1338141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7894 1.7402 -0.5541 2.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4172 -175.7577 -149.4733 -13.9875 -4.6287 2.4305

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1984.21908437 Eh

Energy Value Units
HF -1984.2190844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8268 1.7062 -0.5335 2.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5414 -174.7166 -148.9992 -13.3539 -4.5360 2.3439

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