GENERAL INFO

Title: fenbuconazole_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465055
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: -1414.21539117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8714 -2.1235 -8.5347 15.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7965 -122.9956 -136.4712 11.3693 20.0848 -9.6281

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Energies

Energy Value Units
SCF Done: -1414.21539117 Eh
Zero-point correction 0.337921 Eh
Thermal correction to Energy 0.358222 Eh
Thermal correction to Enthalpy 0.359166 Eh
Thermal correction to Gibbs Free Energy 0.287770 Eh
Sum of electronic and zero-point Energies -1413.877470 Eh
Sum of electronic and thermal Energies -1413.857169 Eh
Sum of electronic and thermal Enthalpies -1413.856225 Eh
Sum of electronic and thermal Free Energies -1413.927621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8714 -2.1235 -8.5347 15.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7965 -122.9956 -136.4712 11.3693 20.0848 -9.6281

JOB |

Energies

Energy Value Units
SCF Done: -1414.21539117 Eh

Energy Value Units
HF -1414.2153912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8714 -2.1235 -8.5347 15.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7965 -122.9956 -136.4712 11.3693 20.0848 -9.6281

JOB |

Energies

Energy Value Units
SCF Done: -1414.21539117 Eh

Energy Value Units
HF -1414.2153912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8714 -2.1235 -8.5347 15.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7965 -122.9956 -136.4712 11.3693 20.0848 -9.6281

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1414.28639566 Eh

Energy Value Units
HF -1414.2863957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8862 -2.1352 -8.4871 15.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5080 -122.8039 -136.3601 11.7809 20.1665 -9.5664

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