GENERAL INFO

Title: oxyfluorfen_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365302
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: -1693.90953271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0959 -6.9898 -2.9510 8.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0879 -151.4521 -138.0401 -36.9693 -0.2491 -0.8509

JOB |

Energies

Energy Value Units
SCF Done: -1693.90953271 Eh
Zero-point correction 0.241225 Eh
Thermal correction to Energy 0.262744 Eh
Thermal correction to Enthalpy 0.263688 Eh
Thermal correction to Gibbs Free Energy 0.186404 Eh
Sum of electronic and zero-point Energies -1693.668308 Eh
Sum of electronic and thermal Energies -1693.646789 Eh
Sum of electronic and thermal Enthalpies -1693.645844 Eh
Sum of electronic and thermal Free Energies -1693.723128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0959 -6.9898 -2.9510 8.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0879 -151.4521 -138.0401 -36.9693 -0.2491 -0.8509

JOB |

Energies

Energy Value Units
SCF Done: -1693.90953271 Eh

Energy Value Units
HF -1693.9095327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0959 -6.9898 -2.9510 8.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0879 -151.4521 -138.0401 -36.9693 -0.2491 -0.8509

JOB |

Energies

Energy Value Units
SCF Done: -1693.90953271 Eh

Energy Value Units
HF -1693.9095327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0959 -6.9898 -2.9510 8.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0879 -151.4521 -138.0401 -36.9693 -0.2491 -0.8509

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1693.99930048 Eh

Energy Value Units
HF -1693.9993005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0257 -6.9671 -2.9371 8.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5795 -150.5239 -137.6012 -36.3586 -0.2939 -0.7233

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