GENERAL INFO

Title: fenbuconazole_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432363
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

JOB |

Energies

Energy Value Units
SCF Done: -1413.77752067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0437 1.8637 -2.8875 3.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3320 -139.5530 -157.1970 13.4423 -2.7140 4.7951

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Energies

Energy Value Units
SCF Done: -1413.77752067 Eh
Zero-point correction 0.323552 Eh
Thermal correction to Energy 0.344267 Eh
Thermal correction to Enthalpy 0.345211 Eh
Thermal correction to Gibbs Free Energy 0.270000 Eh
Sum of electronic and zero-point Energies -1413.453969 Eh
Sum of electronic and thermal Energies -1413.433254 Eh
Sum of electronic and thermal Enthalpies -1413.432310 Eh
Sum of electronic and thermal Free Energies -1413.507521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0437 1.8637 -2.8875 3.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3320 -139.5530 -157.1970 13.4423 -2.7140 4.7951

JOB |

Energies

Energy Value Units
SCF Done: -1413.77752067 Eh

Energy Value Units
HF -1413.7775207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0437 1.8637 -2.8875 3.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3320 -139.5530 -157.1970 13.4423 -2.7140 4.7951

JOB |

Energies

Energy Value Units
SCF Done: -1413.77752067 Eh

Energy Value Units
HF -1413.7775207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0437 1.8637 -2.8875 3.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3320 -139.5530 -157.1970 13.4423 -2.7140 4.7951

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1413.84660231 Eh

Energy Value Units
HF -1413.8466023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9856 1.8802 -2.8926 3.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8885 -139.4784 -156.8284 13.2142 -2.9713 5.0201

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