GENERAL INFO

Title: flumiclorac-pentyl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365404
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: -1805.50814131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2194 2.0516 -0.8473 6.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9561 -187.3003 -187.7678 0.4954 2.6700 -10.2492

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Energies

Energy Value Units
SCF Done: -1805.50814131 Eh
Zero-point correction 0.412410 Eh
Thermal correction to Energy 0.439721 Eh
Thermal correction to Enthalpy 0.440666 Eh
Thermal correction to Gibbs Free Energy 0.354021 Eh
Sum of electronic and zero-point Energies -1805.095732 Eh
Sum of electronic and thermal Energies -1805.068420 Eh
Sum of electronic and thermal Enthalpies -1805.067476 Eh
Sum of electronic and thermal Free Energies -1805.154120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2194 2.0516 -0.8473 6.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9561 -187.3003 -187.7678 0.4954 2.6700 -10.2492

JOB |

Energies

Energy Value Units
SCF Done: -1805.50814131 Eh

Energy Value Units
HF -1805.5081413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2194 2.0516 -0.8473 6.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9561 -187.3003 -187.7678 0.4954 2.6700 -10.2492

JOB |

Energies

Energy Value Units
SCF Done: -1805.50814131 Eh

Energy Value Units
HF -1805.5081413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2194 2.0516 -0.8473 6.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9561 -187.3003 -187.7678 0.4954 2.6700 -10.2492

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1805.60241284 Eh

Energy Value Units
HF -1805.6024128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1681 1.9053 -0.8855 6.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2666 -186.8463 -187.3502 0.4188 2.5795 -10.3020

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