GENERAL INFO

Title: fenbuconazole_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432362
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: -1413.77875292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9696 4.6276 -4.7645 6.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7837 -146.3180 -151.4760 13.4108 -2.7888 3.6360

JOB |

Energies

Energy Value Units
SCF Done: -1413.77875292 Eh
Zero-point correction 0.323866 Eh
Thermal correction to Energy 0.344520 Eh
Thermal correction to Enthalpy 0.345464 Eh
Thermal correction to Gibbs Free Energy 0.270547 Eh
Sum of electronic and zero-point Energies -1413.454887 Eh
Sum of electronic and thermal Energies -1413.434233 Eh
Sum of electronic and thermal Enthalpies -1413.433289 Eh
Sum of electronic and thermal Free Energies -1413.508206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9696 4.6276 -4.7645 6.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7837 -146.3180 -151.4760 13.4108 -2.7888 3.6360

JOB |

Energies

Energy Value Units
SCF Done: -1413.77875292 Eh

Energy Value Units
HF -1413.7787529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9696 4.6276 -4.7645 6.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7837 -146.3181 -151.4760 13.4108 -2.7888 3.6360

JOB |

Energies

Energy Value Units
SCF Done: -1413.77875292 Eh

Energy Value Units
HF -1413.7787529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9696 4.6276 -4.7645 6.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7837 -146.3181 -151.4760 13.4108 -2.7888 3.6360

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1413.84788873 Eh

Energy Value Units
HF -1413.8478887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9074 4.6197 -4.7568 6.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3042 -146.1710 -151.1821 13.2744 -3.1192 3.8578

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