GENERAL INFO

Title: flumiclorac-pentyl_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365408
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1805.51554127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4188 2.4950 1.4031 5.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2433 -198.9596 -172.8127 7.1214 -1.1004 0.6456

JOB |

Energies

Energy Value Units
SCF Done: -1805.51554127 Eh
Zero-point correction 0.412286 Eh
Thermal correction to Energy 0.439977 Eh
Thermal correction to Enthalpy 0.440921 Eh
Thermal correction to Gibbs Free Energy 0.352216 Eh
Sum of electronic and zero-point Energies -1805.103255 Eh
Sum of electronic and thermal Energies -1805.075564 Eh
Sum of electronic and thermal Enthalpies -1805.074620 Eh
Sum of electronic and thermal Free Energies -1805.163325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4188 2.4950 1.4031 5.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2433 -198.9596 -172.8127 7.1214 -1.1004 0.6456

JOB |

Energies

Energy Value Units
SCF Done: -1805.51554127 Eh

Energy Value Units
HF -1805.5155413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4188 2.4950 1.4031 5.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2433 -198.9596 -172.8127 7.1214 -1.1004 0.6456

JOB |

Energies

Energy Value Units
SCF Done: -1805.51554127 Eh

Energy Value Units
HF -1805.5155413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4188 2.4950 1.4031 5.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2433 -198.9596 -172.8127 7.1214 -1.1004 0.6456

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1805.61022448 Eh

Energy Value Units
HF -1805.6102245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3844 2.3487 1.4268 5.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5586 -198.6935 -172.3129 7.1361 -0.9297 0.8234

Report data Creative Commons License
This HTML file Creative Commons License