GENERAL INFO

Title: fenbuconazole_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432364
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17ClN4
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: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1413.78033912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4483 2.1756 9.0918 9.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1187 -151.9409 -137.9605 6.7435 14.4764 9.7817

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Energies

Energy Value Units
SCF Done: -1413.78033912 Eh
Zero-point correction 0.324040 Eh
Thermal correction to Energy 0.344415 Eh
Thermal correction to Enthalpy 0.345360 Eh
Thermal correction to Gibbs Free Energy 0.272662 Eh
Sum of electronic and zero-point Energies -1413.456299 Eh
Sum of electronic and thermal Energies -1413.435924 Eh
Sum of electronic and thermal Enthalpies -1413.434980 Eh
Sum of electronic and thermal Free Energies -1413.507677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4483 2.1756 9.0918 9.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1187 -151.9409 -137.9605 6.7435 14.4764 9.7817

JOB |

Energies

Energy Value Units
SCF Done: -1413.78033912 Eh

Energy Value Units
HF -1413.7803391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4483 2.1756 9.0918 9.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1187 -151.9409 -137.9605 6.7435 14.4764 9.7817

JOB |

Energies

Energy Value Units
SCF Done: -1413.78033912 Eh

Energy Value Units
HF -1413.7803391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4483 2.1756 9.0918 9.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1187 -151.9409 -137.9605 6.7435 14.4764 9.7817

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1413.84950977 Eh

Energy Value Units
HF -1413.8495098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4362 2.1389 9.0692 9.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2621 -151.6337 -138.0047 6.3703 14.3335 9.8140

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