GENERAL INFO

Title: flumiclorac-pentyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365410
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: -1805.51582471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5819 2.2668 -0.8366 6.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1238 -185.0163 -187.4959 0.1902 -4.1947 -11.2895

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Energies

Energy Value Units
SCF Done: -1805.51582471 Eh
Zero-point correction 0.412925 Eh
Thermal correction to Energy 0.440297 Eh
Thermal correction to Enthalpy 0.441241 Eh
Thermal correction to Gibbs Free Energy 0.353713 Eh
Sum of electronic and zero-point Energies -1805.102900 Eh
Sum of electronic and thermal Energies -1805.075528 Eh
Sum of electronic and thermal Enthalpies -1805.074584 Eh
Sum of electronic and thermal Free Energies -1805.162111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5819 2.2668 -0.8366 6.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1238 -185.0163 -187.4959 0.1902 -4.1947 -11.2895

JOB |

Energies

Energy Value Units
SCF Done: -1805.51582471 Eh

Energy Value Units
HF -1805.5158247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5819 2.2668 -0.8366 6.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1238 -185.0163 -187.4959 0.1902 -4.1947 -11.2895

JOB |

Energies

Energy Value Units
SCF Done: -1805.51582471 Eh

Energy Value Units
HF -1805.5158247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5819 2.2668 -0.8366 6.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1238 -185.0163 -187.4959 0.1902 -4.1947 -11.2895

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1805.61058472 Eh

Energy Value Units
HF -1805.6105847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5401 2.1283 -0.8646 5.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4962 -184.5859 -187.0547 0.2545 -4.1304 -11.2763

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