GENERAL INFO

Title: fomesafen_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467264
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C15H9ClF3N2O6S
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: -1 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: -2296.30205977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2660 -3.6473 -6.2066 15.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7960 -173.5532 -195.4464 -3.8260 19.3773 1.8387

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Energies

Energy Value Units
SCF Done: -2296.30205977 Eh
Zero-point correction 0.232064 Eh
Thermal correction to Energy 0.256270 Eh
Thermal correction to Enthalpy 0.257214 Eh
Thermal correction to Gibbs Free Energy 0.174853 Eh
Sum of electronic and zero-point Energies -2296.069995 Eh
Sum of electronic and thermal Energies -2296.045790 Eh
Sum of electronic and thermal Enthalpies -2296.044846 Eh
Sum of electronic and thermal Free Energies -2296.127207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2660 -3.6473 -6.2066 15.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7960 -173.5532 -195.4464 -3.8260 19.3773 1.8387

JOB |

Energies

Energy Value Units
SCF Done: -2296.30205977 Eh

Energy Value Units
HF -2296.3020598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2660 -3.6473 -6.2066 15.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7960 -173.5532 -195.4464 -3.8260 19.3773 1.8387

JOB |

Energies

Energy Value Units
SCF Done: -2296.30205977 Eh

Energy Value Units
HF -2296.3020598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2660 -3.6473 -6.2066 15.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7960 -173.5532 -195.4464 -3.8260 19.3773 1.8387

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2296.45465415 Eh

Energy Value Units
HF -2296.4546541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3186 -3.6942 -6.1839 15.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.4254 -173.2473 -194.1436 -3.4893 19.1270 2.1134

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