GENERAL INFO

Title: flumiclorac-pentyl_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365407
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

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Energies

Energy Value Units
SCF Done: -1805.51470800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6012 5.4906 2.3074 8.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6665 -161.4971 -194.5031 -7.1254 -7.5169 0.4677

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Energies

Energy Value Units
SCF Done: -1805.51470800 Eh
Zero-point correction 0.412368 Eh
Thermal correction to Energy 0.439903 Eh
Thermal correction to Enthalpy 0.440847 Eh
Thermal correction to Gibbs Free Energy 0.352273 Eh
Sum of electronic and zero-point Energies -1805.102340 Eh
Sum of electronic and thermal Energies -1805.074805 Eh
Sum of electronic and thermal Enthalpies -1805.073861 Eh
Sum of electronic and thermal Free Energies -1805.162435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6012 5.4906 2.3074 8.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6665 -161.4971 -194.5031 -7.1254 -7.5169 0.4677

JOB |

Energies

Energy Value Units
SCF Done: -1805.51470800 Eh

Energy Value Units
HF -1805.514708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6012 5.4906 2.3074 8.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6665 -161.4971 -194.5031 -7.1254 -7.5169 0.4677

JOB |

Energies

Energy Value Units
SCF Done: -1805.51470801 Eh

Energy Value Units
HF -1805.514708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6012 5.4906 2.3074 8.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6665 -161.4971 -194.5031 -7.1254 -7.5169 0.4677

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1805.60936887 Eh

Energy Value Units
HF -1805.6093689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5594 5.3969 2.3416 8.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1027 -161.0613 -193.8792 -7.2823 -7.7583 0.6658

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