GENERAL INFO

Title: flumiclorac-pentyl_CONF77_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365402
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1805.50734822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1248 5.7865 2.7209 9.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9867 -160.7185 -195.2168 7.1558 7.7137 1.4299

JOB |

Energies

Energy Value Units
SCF Done: -1805.50734822 Eh
Zero-point correction 0.412298 Eh
Thermal correction to Energy 0.439699 Eh
Thermal correction to Enthalpy 0.440644 Eh
Thermal correction to Gibbs Free Energy 0.353029 Eh
Sum of electronic and zero-point Energies -1805.095050 Eh
Sum of electronic and thermal Energies -1805.067649 Eh
Sum of electronic and thermal Enthalpies -1805.066705 Eh
Sum of electronic and thermal Free Energies -1805.154319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1248 5.7865 2.7209 9.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9867 -160.7185 -195.2168 7.1558 7.7137 1.4299

JOB |

Energies

Energy Value Units
SCF Done: -1805.50734822 Eh

Energy Value Units
HF -1805.5073482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1248 5.7865 2.7209 9.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9867 -160.7185 -195.2168 7.1558 7.7137 1.4299

JOB |

Energies

Energy Value Units
SCF Done: -1805.50734822 Eh

Energy Value Units
HF -1805.5073482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1248 5.7865 2.7209 9.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9867 -160.7185 -195.2168 7.1558 7.7137 1.4299

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1805.60160011 Eh

Energy Value Units
HF -1805.6016001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0907 5.6953 2.7655 9.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3860 -160.2044 -194.6170 7.2895 8.0087 1.6468

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