GENERAL INFO

Title: fenbuconazole_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466090
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: -1414.22675572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6662 -6.7888 6.0067 20.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6330 -122.6839 -131.1182 -33.6237 -0.8463 12.9944

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Energies

Energy Value Units
SCF Done: -1414.22675572 Eh
Zero-point correction 0.337237 Eh
Thermal correction to Energy 0.356913 Eh
Thermal correction to Enthalpy 0.357857 Eh
Thermal correction to Gibbs Free Energy 0.287622 Eh
Sum of electronic and zero-point Energies -1413.889519 Eh
Sum of electronic and thermal Energies -1413.869843 Eh
Sum of electronic and thermal Enthalpies -1413.868898 Eh
Sum of electronic and thermal Free Energies -1413.939134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6662 -6.7888 6.0067 20.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6330 -122.6839 -131.1182 -33.6237 -0.8463 12.9944

JOB |

Energies

Energy Value Units
SCF Done: -1414.22675572 Eh

Energy Value Units
HF -1414.2267557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6662 -6.7888 6.0067 20.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6330 -122.6839 -131.1182 -33.6237 -0.8463 12.9944

JOB |

Energies

Energy Value Units
SCF Done: -1414.22675572 Eh

Energy Value Units
HF -1414.2267557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6662 -6.7888 6.0067 20.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6330 -122.6839 -131.1182 -33.6237 -0.8463 12.9944

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1414.29761021 Eh

Energy Value Units
HF -1414.2976102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6288 -6.7384 5.9799 20.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8153 -122.5210 -131.1189 -33.6464 -0.9408 13.0049

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