GENERAL INFO

Title: fenbuconazole_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432365
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: -1413.78088823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9779 2.3133 -6.9514 7.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3567 -152.6906 -139.4199 -1.4891 8.3702 -16.4496

JOB |

Energies

Energy Value Units
SCF Done: -1413.78088823 Eh
Zero-point correction 0.323704 Eh
Thermal correction to Energy 0.344179 Eh
Thermal correction to Enthalpy 0.345123 Eh
Thermal correction to Gibbs Free Energy 0.272069 Eh
Sum of electronic and zero-point Energies -1413.457184 Eh
Sum of electronic and thermal Energies -1413.436709 Eh
Sum of electronic and thermal Enthalpies -1413.435765 Eh
Sum of electronic and thermal Free Energies -1413.508819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9779 2.3133 -6.9514 7.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3567 -152.6906 -139.4199 -1.4891 8.3702 -16.4496

JOB |

Energies

Energy Value Units
SCF Done: -1413.78088823 Eh

Energy Value Units
HF -1413.7808882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9779 2.3133 -6.9514 7.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3567 -152.6906 -139.4199 -1.4891 8.3702 -16.4496

JOB |

Energies

Energy Value Units
SCF Done: -1413.78088823 Eh

Energy Value Units
HF -1413.7808882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9779 2.3133 -6.9514 7.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3567 -152.6906 -139.4199 -1.4891 8.3702 -16.4496

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1413.85009564 Eh

Energy Value Units
HF -1413.8500956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9573 2.2828 -6.9344 7.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5722 -152.3342 -139.4024 -1.1256 8.5725 -16.3086

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