GENERAL INFO

Title: Fluxametamide_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348508
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: -2382.06828177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7882 5.4797 1.4489 5.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9037 -194.6022 -207.6794 -8.6690 -24.5937 -0.3134

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Energies

Energy Value Units
SCF Done: -2382.06828177 Eh
Zero-point correction 0.334107 Eh
Thermal correction to Energy 0.363236 Eh
Thermal correction to Enthalpy 0.364180 Eh
Thermal correction to Gibbs Free Energy 0.269275 Eh
Sum of electronic and zero-point Energies -2381.734175 Eh
Sum of electronic and thermal Energies -2381.705046 Eh
Sum of electronic and thermal Enthalpies -2381.704102 Eh
Sum of electronic and thermal Free Energies -2381.799006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7882 5.4797 1.4489 5.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9037 -194.6022 -207.6794 -8.6690 -24.5937 -0.3134

JOB |

Energies

Energy Value Units
SCF Done: -2382.06828177 Eh

Energy Value Units
HF -2382.0682818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7882 5.4797 1.4489 5.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9037 -194.6022 -207.6794 -8.6690 -24.5937 -0.3134

JOB |

Energies

Energy Value Units
SCF Done: -2382.06828177 Eh

Energy Value Units
HF -2382.0682818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7882 5.4797 1.4489 5.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9037 -194.6022 -207.6794 -8.6690 -24.5937 -0.3134

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2382.17739828 Eh

Energy Value Units
HF -2382.1773983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7054 5.2939 1.4848 5.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0365 -194.2428 -206.5047 -8.5227 -23.3805 -0.5201

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