GENERAL INFO

Title: fenbuconazole_CONF43_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432372
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

JOB |

Energies

Energy Value Units
SCF Done: -1413.75247758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7741 -4.4015 -2.2856 5.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7905 -154.1306 -154.6789 11.9339 5.6048 1.5644

JOB |

Energies

Energy Value Units
SCF Done: -1413.75247758 Eh
Zero-point correction 0.323746 Eh
Thermal correction to Energy 0.344555 Eh
Thermal correction to Enthalpy 0.345499 Eh
Thermal correction to Gibbs Free Energy 0.269454 Eh
Sum of electronic and zero-point Energies -1413.428732 Eh
Sum of electronic and thermal Energies -1413.407923 Eh
Sum of electronic and thermal Enthalpies -1413.406979 Eh
Sum of electronic and thermal Free Energies -1413.483024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7741 -4.4015 -2.2856 5.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7905 -154.1306 -154.6789 11.9339 5.6048 1.5644

JOB |

Energies

Energy Value Units
SCF Done: -1413.75247758 Eh

Energy Value Units
HF -1413.7524776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7741 -4.4015 -2.2856 5.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7905 -154.1306 -154.6789 11.9339 5.6048 1.5644

JOB |

Energies

Energy Value Units
SCF Done: -1413.75247758 Eh

Energy Value Units
HF -1413.7524776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7741 -4.4015 -2.2856 5.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7905 -154.1306 -154.6789 11.9339 5.6048 1.5644

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1413.82301856 Eh

Energy Value Units
HF -1413.8230186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7224 -4.3272 -2.2880 5.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4798 -153.6741 -154.4757 11.6274 5.7868 1.3020

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