GENERAL INFO

Title: flumiclorac-pentyl_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365409
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H23ClFNO5
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: -1805.51483631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2745 0.1683 2.5961 5.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9483 -190.0373 -183.2111 1.8871 -1.1118 1.7459

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Energies

Energy Value Units
SCF Done: -1805.51483631 Eh
Zero-point correction 0.411865 Eh
Thermal correction to Energy 0.439695 Eh
Thermal correction to Enthalpy 0.440639 Eh
Thermal correction to Gibbs Free Energy 0.350969 Eh
Sum of electronic and zero-point Energies -1805.102971 Eh
Sum of electronic and thermal Energies -1805.075141 Eh
Sum of electronic and thermal Enthalpies -1805.074197 Eh
Sum of electronic and thermal Free Energies -1805.163867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2745 0.1683 2.5961 5.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9483 -190.0373 -183.2111 1.8871 -1.1118 1.7459

JOB |

Energies

Energy Value Units
SCF Done: -1805.51483631 Eh

Energy Value Units
HF -1805.5148363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2745 0.1683 2.5961 5.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9483 -190.0373 -183.2111 1.8871 -1.1118 1.7459

JOB |

Energies

Energy Value Units
SCF Done: -1805.51483631 Eh

Energy Value Units
HF -1805.5148363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2745 0.1683 2.5961 5.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9483 -190.0373 -183.2111 1.8871 -1.1118 1.7459

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1805.60953533 Eh

Energy Value Units
HF -1805.6095353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2406 0.2501 2.4610 4.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2826 -189.7205 -182.7495 1.7053 -1.2166 1.9392

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