GENERAL INFO

Title: flumiclorac-pentyl_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365401
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: -1805.50740635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1275 5.7803 2.6667 9.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9655 -160.7507 -195.3692 -7.0014 -8.1423 1.7508

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Energies

Energy Value Units
SCF Done: -1805.50740635 Eh
Zero-point correction 0.412326 Eh
Thermal correction to Energy 0.439697 Eh
Thermal correction to Enthalpy 0.440641 Eh
Thermal correction to Gibbs Free Energy 0.353282 Eh
Sum of electronic and zero-point Energies -1805.095080 Eh
Sum of electronic and thermal Energies -1805.067710 Eh
Sum of electronic and thermal Enthalpies -1805.066765 Eh
Sum of electronic and thermal Free Energies -1805.154124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1275 5.7803 2.6667 9.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9655 -160.7507 -195.3692 -7.0014 -8.1423 1.7508

JOB |

Energies

Energy Value Units
SCF Done: -1805.50740635 Eh

Energy Value Units
HF -1805.5074064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1275 5.7803 2.6667 9.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9655 -160.7507 -195.3692 -7.0014 -8.1423 1.7508

JOB |

Energies

Energy Value Units
SCF Done: -1805.50740635 Eh

Energy Value Units
HF -1805.5074064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1275 5.7803 2.6667 9.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9655 -160.7507 -195.3692 -7.0014 -8.1423 1.7508

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1805.60162141 Eh

Energy Value Units
HF -1805.6016214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0907 5.6892 2.7118 9.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3582 -160.2275 -194.7715 -7.1491 -8.4452 1.9409

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