GENERAL INFO

Title: acifluorfen_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365510
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H7ClF3NO5
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: -1728.65588272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2060 -2.8709 -5.3684 7.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8055 -135.1511 -140.0660 4.3500 4.6308 -6.1029

JOB |

Energies

Energy Value Units
SCF Done: -1728.65588272 Eh
Zero-point correction 0.194895 Eh
Thermal correction to Energy 0.215401 Eh
Thermal correction to Enthalpy 0.216345 Eh
Thermal correction to Gibbs Free Energy 0.141447 Eh
Sum of electronic and zero-point Energies -1728.460988 Eh
Sum of electronic and thermal Energies -1728.440482 Eh
Sum of electronic and thermal Enthalpies -1728.439537 Eh
Sum of electronic and thermal Free Energies -1728.514435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2060 -2.8709 -5.3684 7.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8055 -135.1511 -140.0660 4.3500 4.6308 -6.1029

JOB |

Energies

Energy Value Units
SCF Done: -1728.65588272 Eh

Energy Value Units
HF -1728.6558827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2060 -2.8709 -5.3684 7.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8055 -135.1511 -140.0660 4.3500 4.6308 -6.1029

JOB |

Energies

Energy Value Units
SCF Done: -1728.65588272 Eh

Energy Value Units
HF -1728.6558827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2060 -2.8709 -5.3684 7.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8055 -135.1511 -140.0660 4.3500 4.6308 -6.1029

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1728.74774327 Eh

Energy Value Units
HF -1728.7477433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1969 -2.9123 -5.3913 7.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5803 -134.2666 -139.4118 4.1207 4.7492 -5.9708

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