GENERAL INFO

Title: Fluxametamide_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348505
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H16Cl2F3N3O3
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: -2382.06830153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1209 2.3797 2.8319 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4688 -199.6979 -199.2909 -19.4331 19.8011 -3.6471

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Energies

Energy Value Units
SCF Done: -2382.06830153 Eh
Zero-point correction 0.334195 Eh
Thermal correction to Energy 0.363276 Eh
Thermal correction to Enthalpy 0.364220 Eh
Thermal correction to Gibbs Free Energy 0.269255 Eh
Sum of electronic and zero-point Energies -2381.734106 Eh
Sum of electronic and thermal Energies -2381.705026 Eh
Sum of electronic and thermal Enthalpies -2381.704082 Eh
Sum of electronic and thermal Free Energies -2381.799046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1209 2.3797 2.8319 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4688 -199.6979 -199.2909 -19.4331 19.8011 -3.6471

JOB |

Energies

Energy Value Units
SCF Done: -2382.06830153 Eh

Energy Value Units
HF -2382.0683015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1209 2.3797 2.8319 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4688 -199.6979 -199.2909 -19.4331 19.8011 -3.6471

JOB |

Energies

Energy Value Units
SCF Done: -2382.06830153 Eh

Energy Value Units
HF -2382.0683015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1209 2.3797 2.8319 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4688 -199.6979 -199.2909 -19.4331 19.8011 -3.6471

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2382.17740432 Eh

Energy Value Units
HF -2382.1774043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0397 2.2289 2.6968 3.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3252 -199.0624 -198.5711 -19.0709 18.8789 -3.2870

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