GENERAL INFO

Title: acifluorfen_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286609
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1728.66065801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5125 -2.7850 -4.8755 6.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4478 -135.2757 -139.8210 2.5028 3.6095 -5.9586

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Energies

Energy Value Units
SCF Done: -1728.66065801 Eh
Zero-point correction 0.195381 Eh
Thermal correction to Energy 0.215834 Eh
Thermal correction to Enthalpy 0.216778 Eh
Thermal correction to Gibbs Free Energy 0.141797 Eh
Sum of electronic and zero-point Energies -1728.465277 Eh
Sum of electronic and thermal Energies -1728.444824 Eh
Sum of electronic and thermal Enthalpies -1728.443880 Eh
Sum of electronic and thermal Free Energies -1728.518861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5125 -2.7850 -4.8755 6.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4478 -135.2757 -139.8210 2.5028 3.6095 -5.9586

JOB |

Energies

Energy Value Units
SCF Done: -1728.66065801 Eh

Energy Value Units
HF -1728.660658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5125 -2.7850 -4.8755 6.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4478 -135.2757 -139.8210 2.5028 3.6095 -5.9586

JOB |

Energies

Energy Value Units
SCF Done: -1728.66065801 Eh

Energy Value Units
HF -1728.660658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5125 -2.7850 -4.8755 6.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4478 -135.2757 -139.8210 2.5028 3.6095 -5.9586

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1728.75299163 Eh

Energy Value Units
HF -1728.7529916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5034 -2.8190 -4.8756 6.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1651 -134.5033 -139.1525 2.3112 3.7289 -5.7928

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