GENERAL INFO

Title: fenbuconazole_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466088
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H18ClN4
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: 1 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: -1414.22733735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9083 -7.2535 -7.8839 20.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7152 -121.4854 -134.5551 41.5569 14.0514 -11.4966

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Energies

Energy Value Units
SCF Done: -1414.22733735 Eh
Zero-point correction 0.337415 Eh
Thermal correction to Energy 0.357025 Eh
Thermal correction to Enthalpy 0.357969 Eh
Thermal correction to Gibbs Free Energy 0.288195 Eh
Sum of electronic and zero-point Energies -1413.889922 Eh
Sum of electronic and thermal Energies -1413.870312 Eh
Sum of electronic and thermal Enthalpies -1413.869368 Eh
Sum of electronic and thermal Free Energies -1413.939143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9083 -7.2535 -7.8839 20.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7152 -121.4854 -134.5551 41.5569 14.0514 -11.4966

JOB |

Energies

Energy Value Units
SCF Done: -1414.22733735 Eh

Energy Value Units
HF -1414.2273373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9083 -7.2535 -7.8839 20.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7152 -121.4854 -134.5551 41.5569 14.0514 -11.4966

JOB |

Energies

Energy Value Units
SCF Done: -1414.22733735 Eh

Energy Value Units
HF -1414.2273373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9083 -7.2535 -7.8839 20.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7152 -121.4854 -134.5551 41.5569 14.0514 -11.4966

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1414.29831275 Eh

Energy Value Units
HF -1414.2983127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8863 -7.2002 -7.8459 19.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9033 -121.3176 -134.4967 41.5889 14.2225 -11.4186

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