GENERAL INFO

Title: flumiclorac-pentyl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365403
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: -1805.50814135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2196 2.0514 -0.8470 6.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9552 -187.2961 -187.7642 0.4877 2.6692 -10.2527

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Energies

Energy Value Units
SCF Done: -1805.50814135 Eh
Zero-point correction 0.412411 Eh
Thermal correction to Energy 0.439722 Eh
Thermal correction to Enthalpy 0.440666 Eh
Thermal correction to Gibbs Free Energy 0.354030 Eh
Sum of electronic and zero-point Energies -1805.095730 Eh
Sum of electronic and thermal Energies -1805.068420 Eh
Sum of electronic and thermal Enthalpies -1805.067475 Eh
Sum of electronic and thermal Free Energies -1805.154111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2196 2.0514 -0.8470 6.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9552 -187.2961 -187.7642 0.4877 2.6692 -10.2527

JOB |

Energies

Energy Value Units
SCF Done: -1805.50814135 Eh

Energy Value Units
HF -1805.5081413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2196 2.0514 -0.8470 6.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9552 -187.2961 -187.7642 0.4877 2.6692 -10.2527

JOB |

Energies

Energy Value Units
SCF Done: -1805.50814135 Eh

Energy Value Units
HF -1805.5081413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2196 2.0514 -0.8470 6.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9552 -187.2961 -187.7642 0.4877 2.6692 -10.2527

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1805.60241253 Eh

Energy Value Units
HF -1805.6024125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1682 1.9051 -0.8852 6.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2655 -186.8424 -187.3466 0.4111 2.5788 -10.3055

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