GENERAL INFO

Title: acifluorfen_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365511
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

JOB |

Energies

Energy Value Units
SCF Done: -1728.66059769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8482 1.9353 0.4576 5.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8136 -149.3992 -141.6530 14.5594 -13.5800 -7.2957

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Energies

Energy Value Units
SCF Done: -1728.66059769 Eh
Zero-point correction 0.195573 Eh
Thermal correction to Energy 0.215971 Eh
Thermal correction to Enthalpy 0.216915 Eh
Thermal correction to Gibbs Free Energy 0.142335 Eh
Sum of electronic and zero-point Energies -1728.465025 Eh
Sum of electronic and thermal Energies -1728.444627 Eh
Sum of electronic and thermal Enthalpies -1728.443683 Eh
Sum of electronic and thermal Free Energies -1728.518262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8482 1.9353 0.4576 5.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8136 -149.3992 -141.6530 14.5594 -13.5800 -7.2957

JOB |

Energies

Energy Value Units
SCF Done: -1728.66059769 Eh

Energy Value Units
HF -1728.6605977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8482 1.9353 0.4576 5.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8136 -149.3992 -141.6530 14.5594 -13.5800 -7.2957

JOB |

Energies

Energy Value Units
SCF Done: -1728.66059769 Eh

Energy Value Units
HF -1728.6605977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8482 1.9353 0.4576 5.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8136 -149.3992 -141.6530 14.5594 -13.5800 -7.2957

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1728.75290921 Eh

Energy Value Units
HF -1728.7529092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8720 1.9232 0.4093 5.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9755 -148.4047 -140.9840 13.9568 -13.6815 -7.0993

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