GENERAL INFO

Title: Fluxametamide_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348500
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: -2382.06005880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1625 3.1522 3.3039 4.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5198 -200.9554 -199.1787 -21.4554 20.5441 -4.0651

JOB |

Energies

Energy Value Units
SCF Done: -2382.06005880 Eh
Zero-point correction 0.334925 Eh
Thermal correction to Energy 0.364082 Eh
Thermal correction to Enthalpy 0.365027 Eh
Thermal correction to Gibbs Free Energy 0.269520 Eh
Sum of electronic and zero-point Energies -2381.725134 Eh
Sum of electronic and thermal Energies -2381.695976 Eh
Sum of electronic and thermal Enthalpies -2381.695032 Eh
Sum of electronic and thermal Free Energies -2381.790539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1625 3.1522 3.3039 4.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5198 -200.9554 -199.1787 -21.4554 20.5441 -4.0651

JOB |

Energies

Energy Value Units
SCF Done: -2382.06005880 Eh

Energy Value Units
HF -2382.0600588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1625 3.1522 3.3039 4.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5198 -200.9554 -199.1787 -21.4554 20.5441 -4.0651

JOB |

Energies

Energy Value Units
SCF Done: -2382.06005880 Eh

Energy Value Units
HF -2382.0600588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1625 3.1522 3.3039 4.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5198 -200.9554 -199.1787 -21.4554 20.5441 -4.0651

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2382.16867962 Eh

Energy Value Units
HF -2382.1686796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0851 3.0005 3.1680 4.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4276 -200.2902 -198.5082 -21.1477 19.7051 -3.7306

Report data Creative Commons License
This HTML file Creative Commons License