GENERAL INFO

Title: fenbuconazole_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432361
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
2.9772 2.3130 -6.9519 7.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3562 -152.6923 -139.4167 -1.4926 8.3741 -16.4502

JOB |

Energies

Energy Value Units
SCF Done: -1413.78088823 Eh
Zero-point correction 0.323704 Eh
Thermal correction to Energy 0.344178 Eh
Thermal correction to Enthalpy 0.345122 Eh
Thermal correction to Gibbs Free Energy 0.272069 Eh
Sum of electronic and zero-point Energies -1413.457185 Eh
Sum of electronic and thermal Energies -1413.436710 Eh
Sum of electronic and thermal Enthalpies -1413.435766 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
2.9772 2.3130 -6.9519 7.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3562 -152.6923 -139.4167 -1.4926 8.3741 -16.4503

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
2.9772 2.3130 -6.9519 7.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3563 -152.6923 -139.4167 -1.4926 8.3741 -16.4502

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
2.9772 2.3130 -6.9519 7.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3563 -152.6923 -139.4167 -1.4926 8.3741 -16.4502

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1413.85009545 Eh

Energy Value Units
HF -1413.8500954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9566 2.2825 -6.9349 7.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5717 -152.3359 -139.3993 -1.1290 8.5763 -16.3093

Report data Creative Commons License
This HTML file Creative Commons License