GENERAL INFO

Title: oxyfluorfen_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365300
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: -1693.91027986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0749 -0.2877 -2.6751 8.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8592 -137.4862 -137.5962 7.4734 -0.9313 0.7307

JOB |

Energies

Energy Value Units
SCF Done: -1693.91027986 Eh
Zero-point correction 0.241235 Eh
Thermal correction to Energy 0.262710 Eh
Thermal correction to Enthalpy 0.263654 Eh
Thermal correction to Gibbs Free Energy 0.187132 Eh
Sum of electronic and zero-point Energies -1693.669045 Eh
Sum of electronic and thermal Energies -1693.647570 Eh
Sum of electronic and thermal Enthalpies -1693.646626 Eh
Sum of electronic and thermal Free Energies -1693.723148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0749 -0.2877 -2.6751 8.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8592 -137.4862 -137.5962 7.4734 -0.9313 0.7307

JOB |

Energies

Energy Value Units
SCF Done: -1693.91027986 Eh

Energy Value Units
HF -1693.9102799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0749 -0.2877 -2.6751 8.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8592 -137.4862 -137.5962 7.4734 -0.9313 0.7307

JOB |

Energies

Energy Value Units
SCF Done: -1693.91027986 Eh

Energy Value Units
HF -1693.9102799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0749 -0.2877 -2.6751 8.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8592 -137.4862 -137.5962 7.4734 -0.9313 0.7307

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.00015522 Eh

Energy Value Units
HF -1694.0001552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0085 -0.2761 -2.6423 8.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4737 -136.4151 -137.1579 6.9072 -0.9453 0.9041

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