GENERAL INFO

Title: oxyfluorfen_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286392
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H11ClF3NO4
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: -1693.91026124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2198 -0.6328 -2.4767 8.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4702 -138.0970 -137.6383 -6.9736 1.0953 1.3000

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Energies

Energy Value Units
SCF Done: -1693.91026125 Eh
Zero-point correction 0.241224 Eh
Thermal correction to Energy 0.262716 Eh
Thermal correction to Enthalpy 0.263660 Eh
Thermal correction to Gibbs Free Energy 0.186843 Eh
Sum of electronic and zero-point Energies -1693.669038 Eh
Sum of electronic and thermal Energies -1693.647545 Eh
Sum of electronic and thermal Enthalpies -1693.646601 Eh
Sum of electronic and thermal Free Energies -1693.723418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2198 -0.6328 -2.4767 8.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4703 -138.0970 -137.6383 -6.9736 1.0953 1.3000

JOB |

Energies

Energy Value Units
SCF Done: -1693.91026125 Eh

Energy Value Units
HF -1693.9102612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2198 -0.6328 -2.4767 8.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4702 -138.0970 -137.6383 -6.9736 1.0953 1.3000

JOB |

Energies

Energy Value Units
SCF Done: -1693.91026125 Eh

Energy Value Units
HF -1693.9102612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2198 -0.6328 -2.4767 8.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4702 -138.0970 -137.6383 -6.9736 1.0953 1.3000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.00014081 Eh

Energy Value Units
HF -1694.0001408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1520 -0.6161 -2.4506 8.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1017 -136.9987 -137.1992 -6.4224 1.1313 1.4444

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