GENERAL INFO

Title: fenbuconazole_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432369
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17ClN4
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: -1413.78494237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0481 2.0760 -2.8992 4.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3892 -139.5732 -155.4507 14.4581 -3.6188 4.4820

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Energies

Energy Value Units
SCF Done: -1413.78494237 Eh
Zero-point correction 0.323728 Eh
Thermal correction to Energy 0.344426 Eh
Thermal correction to Enthalpy 0.345370 Eh
Thermal correction to Gibbs Free Energy 0.270343 Eh
Sum of electronic and zero-point Energies -1413.461214 Eh
Sum of electronic and thermal Energies -1413.440517 Eh
Sum of electronic and thermal Enthalpies -1413.439572 Eh
Sum of electronic and thermal Free Energies -1413.514599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0480 2.0760 -2.8992 4.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3892 -139.5732 -155.4507 14.4580 -3.6188 4.4820

JOB |

Energies

Energy Value Units
SCF Done: -1413.78494237 Eh

Energy Value Units
HF -1413.7849424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0481 2.0760 -2.8992 4.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3892 -139.5732 -155.4506 14.4581 -3.6188 4.4820

JOB |

Energies

Energy Value Units
SCF Done: -1413.78494237 Eh

Energy Value Units
HF -1413.7849424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0481 2.0760 -2.8992 4.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3892 -139.5732 -155.4506 14.4581 -3.6188 4.4820

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1413.85426531 Eh

Energy Value Units
HF -1413.8542653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9829 2.0903 -2.8988 4.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7325 -139.5021 -155.1435 14.1823 -3.8762 4.6874

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