GENERAL INFO

Title: Fluxametamide_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348503
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2382.06005388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9028 6.0991 1.9933 6.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5488 -195.1714 -208.5355 -7.8207 -27.1080 0.1906

JOB |

Energies

Energy Value Units
SCF Done: -2382.06005388 Eh
Zero-point correction 0.334993 Eh
Thermal correction to Energy 0.364122 Eh
Thermal correction to Enthalpy 0.365066 Eh
Thermal correction to Gibbs Free Energy 0.270140 Eh
Sum of electronic and zero-point Energies -2381.725061 Eh
Sum of electronic and thermal Energies -2381.695932 Eh
Sum of electronic and thermal Enthalpies -2381.694988 Eh
Sum of electronic and thermal Free Energies -2381.789914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9028 6.0991 1.9933 6.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5488 -195.1714 -208.5355 -7.8207 -27.1080 0.1906

JOB |

Energies

Energy Value Units
SCF Done: -2382.06005388 Eh

Energy Value Units
HF -2382.0600539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9028 6.0991 1.9933 6.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5488 -195.1714 -208.5355 -7.8207 -27.1080 0.1906

JOB |

Energies

Energy Value Units
SCF Done: -2382.06005388 Eh

Energy Value Units
HF -2382.0600539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9028 6.0991 1.9933 6.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5488 -195.1714 -208.5355 -7.8207 -27.1080 0.1906

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2382.16864818 Eh

Energy Value Units
HF -2382.1686482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8219 5.9102 2.0237 6.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7194 -194.7811 -207.4039 -7.7859 -25.9501 -0.0367

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