GENERAL INFO

Title: fenbuconazole_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432366
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1413.78658905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9948 1.9424 -6.2006 7.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9745 -152.5036 -139.8813 -1.5143 7.9421 -15.9954

JOB |

Energies

Energy Value Units
SCF Done: -1413.78658905 Eh
Zero-point correction 0.323764 Eh
Thermal correction to Energy 0.344234 Eh
Thermal correction to Enthalpy 0.345178 Eh
Thermal correction to Gibbs Free Energy 0.271907 Eh
Sum of electronic and zero-point Energies -1413.462825 Eh
Sum of electronic and thermal Energies -1413.442355 Eh
Sum of electronic and thermal Enthalpies -1413.441411 Eh
Sum of electronic and thermal Free Energies -1413.514682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9948 1.9424 -6.2006 7.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9745 -152.5036 -139.8813 -1.5143 7.9421 -15.9954

JOB |

Energies

Energy Value Units
SCF Done: -1413.78658905 Eh

Energy Value Units
HF -1413.786589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9948 1.9424 -6.2006 7.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9745 -152.5036 -139.8813 -1.5143 7.9421 -15.9954

JOB |

Energies

Energy Value Units
SCF Done: -1413.78658905 Eh

Energy Value Units
HF -1413.786589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9948 1.9424 -6.2006 7.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9745 -152.5036 -139.8813 -1.5143 7.9421 -15.9954

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1413.85601581 Eh

Energy Value Units
HF -1413.8560158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9694 1.9099 -6.1737 7.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1273 -152.1493 -139.8947 -1.1313 8.1295 -15.8539

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