GENERAL INFO

Title: fenbuconazole_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432367
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: -1413.78542902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8120 4.4044 -4.2983 6.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0045 -145.4160 -151.4586 13.0633 -2.4483 3.7269

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Energies

Energy Value Units
SCF Done: -1413.78542902 Eh
Zero-point correction 0.323956 Eh
Thermal correction to Energy 0.344606 Eh
Thermal correction to Enthalpy 0.345550 Eh
Thermal correction to Gibbs Free Energy 0.270665 Eh
Sum of electronic and zero-point Energies -1413.461473 Eh
Sum of electronic and thermal Energies -1413.440823 Eh
Sum of electronic and thermal Enthalpies -1413.439879 Eh
Sum of electronic and thermal Free Energies -1413.514764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8120 4.4044 -4.2983 6.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0045 -145.4160 -151.4586 13.0633 -2.4483 3.7269

JOB |

Energies

Energy Value Units
SCF Done: -1413.78542902 Eh

Energy Value Units
HF -1413.785429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8120 4.4044 -4.2983 6.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0045 -145.4160 -151.4586 13.0633 -2.4483 3.7269

JOB |

Energies

Energy Value Units
SCF Done: -1413.78542902 Eh

Energy Value Units
HF -1413.785429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8120 4.4044 -4.2983 6.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0045 -145.4160 -151.4586 13.0633 -2.4483 3.7269

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1413.85478120 Eh

Energy Value Units
HF -1413.8547812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7481 4.3914 -4.2832 6.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3872 -145.2938 -151.1878 12.9013 -2.7730 3.9453

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