GENERAL INFO

Title: Fluxametamide_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348499
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: -2382.06005699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1553 3.1554 3.3230 4.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6262 -200.9044 -199.1973 -21.5228 20.4001 -4.1812

JOB |

Energies

Energy Value Units
SCF Done: -2382.06005699 Eh
Zero-point correction 0.334923 Eh
Thermal correction to Energy 0.364066 Eh
Thermal correction to Enthalpy 0.365010 Eh
Thermal correction to Gibbs Free Energy 0.269776 Eh
Sum of electronic and zero-point Energies -2381.725134 Eh
Sum of electronic and thermal Energies -2381.695991 Eh
Sum of electronic and thermal Enthalpies -2381.695047 Eh
Sum of electronic and thermal Free Energies -2381.790281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1553 3.1554 3.3230 4.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6262 -200.9044 -199.1973 -21.5228 20.4001 -4.1812

JOB |

Energies

Energy Value Units
SCF Done: -2382.06005699 Eh

Energy Value Units
HF -2382.060057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1553 3.1554 3.3230 4.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6262 -200.9044 -199.1973 -21.5228 20.4001 -4.1812

JOB |

Energies

Energy Value Units
SCF Done: -2382.06005699 Eh

Energy Value Units
HF -2382.060057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1553 3.1554 3.3230 4.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6262 -200.9044 -199.1973 -21.5228 20.4001 -4.1812

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2382.16867766 Eh

Energy Value Units
HF -2382.1686777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0779 3.0041 3.1869 4.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5329 -200.2430 -198.5244 -21.2144 19.5631 -3.8443

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