GENERAL INFO

Title: Ethiprole_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352457
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9Cl2F3N4OS
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: -2413.52265132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4925 -4.8661 3.6320 7.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2894 -155.4461 -182.3432 24.1646 -5.5927 2.2032

JOB |

Energies

Energy Value Units
SCF Done: -2413.52265132 Eh
Zero-point correction 0.211711 Eh
Thermal correction to Energy 0.235006 Eh
Thermal correction to Enthalpy 0.235951 Eh
Thermal correction to Gibbs Free Energy 0.155736 Eh
Sum of electronic and zero-point Energies -2413.310941 Eh
Sum of electronic and thermal Energies -2413.287645 Eh
Sum of electronic and thermal Enthalpies -2413.286701 Eh
Sum of electronic and thermal Free Energies -2413.366915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4925 -4.8661 3.6320 7.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2894 -155.4461 -182.3432 24.1646 -5.5927 2.2032

JOB |

Energies

Energy Value Units
SCF Done: -2413.52265132 Eh

Energy Value Units
HF -2413.5226513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4925 -4.8661 3.6320 7.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2894 -155.4461 -182.3432 24.1646 -5.5927 2.2032

JOB |

Energies

Energy Value Units
SCF Done: -2413.52265132 Eh

Energy Value Units
HF -2413.5226513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4925 -4.8661 3.6320 7.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2894 -155.4461 -182.3432 24.1646 -5.5927 2.2032

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2413.63014133 Eh

Energy Value Units
HF -2413.6301413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6773 -4.7744 3.8942 7.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7301 -154.7541 -180.5240 23.7253 -6.8371 2.5027

Report data Creative Commons License
This HTML file Creative Commons License