GENERAL INFO

Title: Fluxametamide_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348504
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: -2382.06829904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1242 2.3841 2.8085 3.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3752 -199.7671 -199.2516 -19.3154 19.9694 -3.5856

JOB |

Energies

Energy Value Units
SCF Done: -2382.06829904 Eh
Zero-point correction 0.334200 Eh
Thermal correction to Energy 0.363284 Eh
Thermal correction to Enthalpy 0.364228 Eh
Thermal correction to Gibbs Free Energy 0.269272 Eh
Sum of electronic and zero-point Energies -2381.734099 Eh
Sum of electronic and thermal Energies -2381.705015 Eh
Sum of electronic and thermal Enthalpies -2381.704071 Eh
Sum of electronic and thermal Free Energies -2381.799027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1242 2.3841 2.8085 3.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3752 -199.7671 -199.2516 -19.3154 19.9695 -3.5856

JOB |

Energies

Energy Value Units
SCF Done: -2382.06829904 Eh

Energy Value Units
HF -2382.068299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1242 2.3841 2.8085 3.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3752 -199.7671 -199.2516 -19.3154 19.9694 -3.5856

JOB |

Energies

Energy Value Units
SCF Done: -2382.06829904 Eh

Energy Value Units
HF -2382.068299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1242 2.3841 2.8085 3.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3752 -199.7671 -199.2516 -19.3154 19.9694 -3.5856

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2382.17741136 Eh

Energy Value Units
HF -2382.1774114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0429 2.2328 2.6743 3.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2314 -199.1271 -198.5356 -18.9593 19.0414 -3.2265

Report data Creative Commons License
This HTML file Creative Commons License