GENERAL INFO

Title: oxyfluorfen_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365303
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: -1693.91027508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2023 -0.7752 -2.1736 8.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0270 -139.2870 -136.6178 -7.2440 1.9988 5.9571

JOB |

Energies

Energy Value Units
SCF Done: -1693.91027508 Eh
Zero-point correction 0.241254 Eh
Thermal correction to Energy 0.262765 Eh
Thermal correction to Enthalpy 0.263709 Eh
Thermal correction to Gibbs Free Energy 0.186678 Eh
Sum of electronic and zero-point Energies -1693.669021 Eh
Sum of electronic and thermal Energies -1693.647510 Eh
Sum of electronic and thermal Enthalpies -1693.646566 Eh
Sum of electronic and thermal Free Energies -1693.723597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2023 -0.7752 -2.1736 8.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0270 -139.2870 -136.6178 -7.2440 1.9988 5.9571

JOB |

Energies

Energy Value Units
SCF Done: -1693.91027508 Eh

Energy Value Units
HF -1693.9102751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2023 -0.7752 -2.1736 8.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0270 -139.2870 -136.6178 -7.2440 1.9988 5.9571

JOB |

Energies

Energy Value Units
SCF Done: -1693.91027508 Eh

Energy Value Units
HF -1693.9102751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2023 -0.7752 -2.1736 8.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0270 -139.2870 -136.6178 -7.2440 1.9988 5.9571

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.00014445 Eh

Energy Value Units
HF -1694.0001445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1344 -0.7568 -2.1427 8.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6764 -138.1262 -136.2331 -6.6857 1.9812 5.8812

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