GENERAL INFO

Title: Fluxametamide_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348507
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: -2382.06828730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0904 2.5083 3.2920 4.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3894 -199.7395 -199.3763 -21.5644 16.8182 -3.5769

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Energies

Energy Value Units
SCF Done: -2382.06828730 Eh
Zero-point correction 0.334101 Eh
Thermal correction to Energy 0.363195 Eh
Thermal correction to Enthalpy 0.364139 Eh
Thermal correction to Gibbs Free Energy 0.269428 Eh
Sum of electronic and zero-point Energies -2381.734186 Eh
Sum of electronic and thermal Energies -2381.705092 Eh
Sum of electronic and thermal Enthalpies -2381.704148 Eh
Sum of electronic and thermal Free Energies -2381.798860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0904 2.5083 3.2920 4.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3894 -199.7395 -199.3763 -21.5644 16.8182 -3.5769

JOB |

Energies

Energy Value Units
SCF Done: -2382.06828730 Eh

Energy Value Units
HF -2382.0682873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0904 2.5083 3.2920 4.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3894 -199.7395 -199.3763 -21.5644 16.8182 -3.5769

JOB |

Energies

Energy Value Units
SCF Done: -2382.06828730 Eh

Energy Value Units
HF -2382.0682873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0904 2.5083 3.2920 4.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3894 -199.7395 -199.3763 -21.5644 16.8182 -3.5769

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2382.17742193 Eh

Energy Value Units
HF -2382.1774219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0150 2.3669 3.1413 4.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3455 -199.1151 -198.6213 -21.0836 16.0100 -3.2483

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