GENERAL INFO

Title: fenbuconazole_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465062
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: -1414.22557221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6301 -6.2404 -4.5459 23.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5471 -116.2938 -149.8057 -32.5461 -11.0043 5.4516

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Energies

Energy Value Units
SCF Done: -1414.22557221 Eh
Zero-point correction 0.337582 Eh
Thermal correction to Energy 0.358259 Eh
Thermal correction to Enthalpy 0.359203 Eh
Thermal correction to Gibbs Free Energy 0.284794 Eh
Sum of electronic and zero-point Energies -1413.887990 Eh
Sum of electronic and thermal Energies -1413.867313 Eh
Sum of electronic and thermal Enthalpies -1413.866369 Eh
Sum of electronic and thermal Free Energies -1413.940778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6301 -6.2404 -4.5459 23.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5471 -116.2938 -149.8057 -32.5461 -11.0043 5.4516

JOB |

Energies

Energy Value Units
SCF Done: -1414.22557221 Eh

Energy Value Units
HF -1414.2255722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6301 -6.2404 -4.5459 23.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5471 -116.2938 -149.8057 -32.5461 -11.0043 5.4516

JOB |

Energies

Energy Value Units
SCF Done: -1414.22557221 Eh

Energy Value Units
HF -1414.2255722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6301 -6.2404 -4.5459 23.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5471 -116.2938 -149.8057 -32.5461 -11.0043 5.4516

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1414.29640525 Eh

Energy Value Units
HF -1414.2964052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6087 -6.1717 -4.5624 23.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4239 -116.2791 -149.3899 -32.4863 -11.3771 5.7078

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