GENERAL INFO

Title: acifluorfen_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365508
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

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Energies

Energy Value Units
SCF Done: -1728.65585943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6230 3.9053 -0.7704 6.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6354 -143.6088 -134.1962 8.3333 5.2326 -13.0239

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Energies

Energy Value Units
SCF Done: -1728.65585943 Eh
Zero-point correction 0.194913 Eh
Thermal correction to Energy 0.215436 Eh
Thermal correction to Enthalpy 0.216380 Eh
Thermal correction to Gibbs Free Energy 0.140659 Eh
Sum of electronic and zero-point Energies -1728.460946 Eh
Sum of electronic and thermal Energies -1728.440423 Eh
Sum of electronic and thermal Enthalpies -1728.439479 Eh
Sum of electronic and thermal Free Energies -1728.515200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6230 3.9053 -0.7704 6.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6354 -143.6088 -134.1962 8.3333 5.2326 -13.0239

JOB |

Energies

Energy Value Units
SCF Done: -1728.65585943 Eh

Energy Value Units
HF -1728.6558594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6230 3.9053 -0.7704 6.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6354 -143.6088 -134.1962 8.3333 5.2326 -13.0239

JOB |

Energies

Energy Value Units
SCF Done: -1728.65585943 Eh

Energy Value Units
HF -1728.6558594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6230 3.9053 -0.7704 6.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6354 -143.6088 -134.1962 8.3333 5.2326 -13.0239

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1728.74773114 Eh

Energy Value Units
HF -1728.7477311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6189 3.9614 -0.7269 6.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4398 -142.6510 -133.6228 8.1392 5.3660 -13.0195

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