GENERAL INFO

Title: Fluxametamide_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348501
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: -2382.06005715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3466 7.0641 -1.1290 7.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9425 -202.0298 -195.5269 16.3227 6.6492 -4.1155

JOB |

Energies

Energy Value Units
SCF Done: -2382.06005715 Eh
Zero-point correction 0.335095 Eh
Thermal correction to Energy 0.364145 Eh
Thermal correction to Enthalpy 0.365089 Eh
Thermal correction to Gibbs Free Energy 0.270852 Eh
Sum of electronic and zero-point Energies -2381.724962 Eh
Sum of electronic and thermal Energies -2381.695913 Eh
Sum of electronic and thermal Enthalpies -2381.694968 Eh
Sum of electronic and thermal Free Energies -2381.789206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3466 7.0641 -1.1290 7.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9425 -202.0298 -195.5269 16.3227 6.6492 -4.1155

JOB |

Energies

Energy Value Units
SCF Done: -2382.06005715 Eh

Energy Value Units
HF -2382.0600571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3466 7.0641 -1.1290 7.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9425 -202.0298 -195.5269 16.3227 6.6492 -4.1155

JOB |

Energies

Energy Value Units
SCF Done: -2382.06005715 Eh

Energy Value Units
HF -2382.0600571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3466 7.0641 -1.1290 7.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9425 -202.0298 -195.5269 16.3227 6.6492 -4.1155

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2382.16865475 Eh

Energy Value Units
HF -2382.1686548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2653 6.8129 -1.1408 7.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5659 -201.5314 -194.8127 16.2755 6.5866 -3.9065

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