GENERAL INFO

Title: flumiclorac-pentyl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365405
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: -1805.50812774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0369 2.1602 -0.7883 6.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2381 -186.6880 -187.8562 -0.0689 -3.7448 -10.4980

JOB |

Energies

Energy Value Units
SCF Done: -1805.50812774 Eh
Zero-point correction 0.412131 Eh
Thermal correction to Energy 0.438685 Eh
Thermal correction to Enthalpy 0.439630 Eh
Thermal correction to Gibbs Free Energy 0.354914 Eh
Sum of electronic and zero-point Energies -1805.095997 Eh
Sum of electronic and thermal Energies -1805.069442 Eh
Sum of electronic and thermal Enthalpies -1805.068498 Eh
Sum of electronic and thermal Free Energies -1805.153214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0369 2.1602 -0.7883 6.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2381 -186.6880 -187.8562 -0.0689 -3.7448 -10.4980

JOB |

Energies

Energy Value Units
SCF Done: -1805.50812774 Eh

Energy Value Units
HF -1805.5081277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0369 2.1602 -0.7883 6.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2381 -186.6880 -187.8562 -0.0689 -3.7448 -10.4980

JOB |

Energies

Energy Value Units
SCF Done: -1805.50812774 Eh

Energy Value Units
HF -1805.5081277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0369 2.1602 -0.7883 6.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2381 -186.6880 -187.8562 -0.0689 -3.7448 -10.4980

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1805.60242411 Eh

Energy Value Units
HF -1805.6024241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9876 2.0142 -0.8250 6.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5516 -186.2381 -187.4406 -0.0083 -3.6569 -10.5237

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