GENERAL INFO

Title: fenbuconazole_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466091
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

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Energies

Energy Value Units
SCF Done: -1414.22663100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.3380 -1.6170 -3.2646 21.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3288 -127.7738 -139.3552 22.4074 -0.9629 -16.4213

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Energies

Energy Value Units
SCF Done: -1414.22663100 Eh
Zero-point correction 0.337478 Eh
Thermal correction to Energy 0.357968 Eh
Thermal correction to Enthalpy 0.358912 Eh
Thermal correction to Gibbs Free Energy 0.286317 Eh
Sum of electronic and zero-point Energies -1413.889153 Eh
Sum of electronic and thermal Energies -1413.868663 Eh
Sum of electronic and thermal Enthalpies -1413.867719 Eh
Sum of electronic and thermal Free Energies -1413.940314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.3380 -1.6170 -3.2646 21.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3289 -127.7738 -139.3552 22.4074 -0.9629 -16.4213

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Energies

Energy Value Units
SCF Done: -1414.22663100 Eh

Energy Value Units
HF -1414.226631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.3380 -1.6170 -3.2646 21.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3288 -127.7738 -139.3552 22.4074 -0.9629 -16.4213

JOB |

Energies

Energy Value Units
SCF Done: -1414.22663100 Eh

Energy Value Units
HF -1414.226631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.3380 -1.6170 -3.2646 21.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3288 -127.7738 -139.3552 22.4074 -0.9629 -16.4213

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1414.29758444 Eh

Energy Value Units
HF -1414.2975844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.2512 -1.6468 -3.2907 21.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9908 -127.5437 -139.2203 22.7276 -0.6036 -16.2766

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