GENERAL INFO

Title: acifluorfen_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467261
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H6ClF3NO5
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: -1 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: -1728.20007358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4301 -14.5739 -4.1643 23.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5372 -183.4263 -146.5661 42.0390 0.9410 -3.7163

JOB |

Energies

Energy Value Units
SCF Done: -1728.20007358 Eh
Zero-point correction 0.182404 Eh
Thermal correction to Energy 0.202653 Eh
Thermal correction to Enthalpy 0.203597 Eh
Thermal correction to Gibbs Free Energy 0.129445 Eh
Sum of electronic and zero-point Energies -1728.017669 Eh
Sum of electronic and thermal Energies -1727.997421 Eh
Sum of electronic and thermal Enthalpies -1727.996477 Eh
Sum of electronic and thermal Free Energies -1728.070629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4301 -14.5739 -4.1643 23.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5373 -183.4263 -146.5661 42.0390 0.9410 -3.7163

JOB |

Energies

Energy Value Units
SCF Done: -1728.20007358 Eh

Energy Value Units
HF -1728.2000736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4301 -14.5739 -4.1643 23.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5373 -183.4263 -146.5661 42.0390 0.9410 -3.7163

JOB |

Energies

Energy Value Units
SCF Done: -1728.20007358 Eh

Energy Value Units
HF -1728.2000736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4301 -14.5739 -4.1643 23.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5373 -183.4263 -146.5661 42.0390 0.9410 -3.7163

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1728.29061598 Eh

Energy Value Units
HF -1728.290616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4230 -14.4970 -4.1185 23.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4641 -182.1899 -146.0093 41.5723 0.9422 -3.4619

Report data Creative Commons License
This HTML file Creative Commons License