GENERAL INFO

Title: Fluxametamide_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348502
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: -2382.06004997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1558 3.2190 3.4018 4.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5449 -200.8662 -199.2322 -21.9136 19.8192 -4.3033

JOB |

Energies

Energy Value Units
SCF Done: -2382.06004997 Eh
Zero-point correction 0.334864 Eh
Thermal correction to Energy 0.364033 Eh
Thermal correction to Enthalpy 0.364977 Eh
Thermal correction to Gibbs Free Energy 0.269396 Eh
Sum of electronic and zero-point Energies -2381.725186 Eh
Sum of electronic and thermal Energies -2381.696017 Eh
Sum of electronic and thermal Enthalpies -2381.695073 Eh
Sum of electronic and thermal Free Energies -2381.790654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1558 3.2190 3.4018 4.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5449 -200.8662 -199.2322 -21.9136 19.8192 -4.3033

JOB |

Energies

Energy Value Units
SCF Done: -2382.06004997 Eh

Energy Value Units
HF -2382.06005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1558 3.2190 3.4018 4.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5449 -200.8662 -199.2322 -21.9136 19.8192 -4.3033

JOB |

Energies

Energy Value Units
SCF Done: -2382.06004997 Eh

Energy Value Units
HF -2382.06005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1558 3.2190 3.4018 4.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5449 -200.8662 -199.2322 -21.9136 19.8192 -4.3033

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2382.16867167 Eh

Energy Value Units
HF -2382.1686717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0791 3.0680 3.2639 4.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4587 -200.2090 -198.5532 -21.5908 19.0012 -3.9680

Report data Creative Commons License
This HTML file Creative Commons License