GENERAL INFO

Title: fomesafen_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365364
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: -2296.76527324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6329 -3.7624 0.0950 11.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0276 -167.2361 -181.4915 7.9300 -7.0612 -0.2973

JOB |

Energies

Energy Value Units
SCF Done: -2296.76527324 Eh
Zero-point correction 0.245167 Eh
Thermal correction to Energy 0.270373 Eh
Thermal correction to Enthalpy 0.271317 Eh
Thermal correction to Gibbs Free Energy 0.187003 Eh
Sum of electronic and zero-point Energies -2296.520106 Eh
Sum of electronic and thermal Energies -2296.494901 Eh
Sum of electronic and thermal Enthalpies -2296.493956 Eh
Sum of electronic and thermal Free Energies -2296.578270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6329 -3.7624 0.0950 11.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0276 -167.2361 -181.4915 7.9300 -7.0612 -0.2973

JOB |

Energies

Energy Value Units
SCF Done: -2296.76527324 Eh

Energy Value Units
HF -2296.7652732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6329 -3.7624 0.0950 11.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0276 -167.2361 -181.4915 7.9300 -7.0612 -0.2973

JOB |

Energies

Energy Value Units
SCF Done: -2296.76527324 Eh

Energy Value Units
HF -2296.7652732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6329 -3.7624 0.0950 11.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0276 -167.2361 -181.4915 7.9300 -7.0612 -0.2973

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2296.92082471 Eh

Energy Value Units
HF -2296.9208247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4428 -3.6770 0.1826 11.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8550 -165.3830 -180.4884 7.2347 -7.0972 -0.5173

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