GENERAL INFO

Title: fenbuconazole_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465059
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: -1414.22675521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6490 -6.7845 6.0958 20.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9431 -122.5583 -131.2351 -33.6956 -0.2745 12.9766

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Energies

Energy Value Units
SCF Done: -1414.22675521 Eh
Zero-point correction 0.337368 Eh
Thermal correction to Energy 0.357914 Eh
Thermal correction to Enthalpy 0.358858 Eh
Thermal correction to Gibbs Free Energy 0.285514 Eh
Sum of electronic and zero-point Energies -1413.889387 Eh
Sum of electronic and thermal Energies -1413.868841 Eh
Sum of electronic and thermal Enthalpies -1413.867897 Eh
Sum of electronic and thermal Free Energies -1413.941241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6490 -6.7845 6.0958 20.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9431 -122.5584 -131.2351 -33.6956 -0.2745 12.9766

JOB |

Energies

Energy Value Units
SCF Done: -1414.22675521 Eh

Energy Value Units
HF -1414.2267552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6490 -6.7845 6.0958 20.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9431 -122.5583 -131.2351 -33.6956 -0.2745 12.9766

JOB |

Energies

Energy Value Units
SCF Done: -1414.22675521 Eh

Energy Value Units
HF -1414.2267552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6490 -6.7845 6.0958 20.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9431 -122.5583 -131.2351 -33.6956 -0.2745 12.9766

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1414.29761312 Eh

Energy Value Units
HF -1414.2976131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6112 -6.7348 6.0681 20.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1230 -122.3996 -131.2348 -33.7177 -0.3750 12.9880

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