GENERAL INFO

Title: acifluorfen_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365513
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: -1728.66024460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8604 3.4384 -0.9438 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5919 -148.8577 -130.3353 5.1861 4.3346 -9.1753

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Energies

Energy Value Units
SCF Done: -1728.66024460 Eh
Zero-point correction 0.195408 Eh
Thermal correction to Energy 0.215850 Eh
Thermal correction to Enthalpy 0.216794 Eh
Thermal correction to Gibbs Free Energy 0.141662 Eh
Sum of electronic and zero-point Energies -1728.464837 Eh
Sum of electronic and thermal Energies -1728.444395 Eh
Sum of electronic and thermal Enthalpies -1728.443451 Eh
Sum of electronic and thermal Free Energies -1728.518582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8604 3.4384 -0.9438 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5919 -148.8577 -130.3353 5.1861 4.3346 -9.1753

JOB |

Energies

Energy Value Units
SCF Done: -1728.66024460 Eh

Energy Value Units
HF -1728.6602446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8604 3.4384 -0.9438 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5919 -148.8577 -130.3353 5.1861 4.3346 -9.1753

JOB |

Energies

Energy Value Units
SCF Done: -1728.66024460 Eh

Energy Value Units
HF -1728.6602446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8604 3.4384 -0.9438 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5919 -148.8577 -130.3353 5.1861 4.3346 -9.1753

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1728.75245915 Eh

Energy Value Units
HF -1728.7524591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8540 3.4875 -0.9227 4.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2805 -147.8987 -129.8786 5.1273 4.5224 -9.1099

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