GENERAL INFO

Title: fomesafen_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365362
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H10ClF3N2O6S
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: -2296.76456002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1217 3.8349 5.0779 11.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2109 -170.4652 -185.0660 25.9983 10.2159 1.5537

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Energies

Energy Value Units
SCF Done: -2296.76456002 Eh
Zero-point correction 0.245027 Eh
Thermal correction to Energy 0.270382 Eh
Thermal correction to Enthalpy 0.271326 Eh
Thermal correction to Gibbs Free Energy 0.186031 Eh
Sum of electronic and zero-point Energies -2296.519533 Eh
Sum of electronic and thermal Energies -2296.494178 Eh
Sum of electronic and thermal Enthalpies -2296.493234 Eh
Sum of electronic and thermal Free Energies -2296.578529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1217 3.8349 5.0779 11.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2109 -170.4652 -185.0660 25.9983 10.2158 1.5537

JOB |

Energies

Energy Value Units
SCF Done: -2296.76456002 Eh

Energy Value Units
HF -2296.76456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1217 3.8349 5.0779 11.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2108 -170.4651 -185.0660 25.9983 10.2159 1.5536

JOB |

Energies

Energy Value Units
SCF Done: -2296.76456002 Eh

Energy Value Units
HF -2296.76456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1217 3.8349 5.0779 11.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2108 -170.4651 -185.0660 25.9983 10.2159 1.5536

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2296.91969824 Eh

Energy Value Units
HF -2296.9196982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9426 3.8121 4.9488 10.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3403 -169.5842 -183.4943 25.6663 9.5738 1.7375

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