GENERAL INFO

Title: fluopicolide_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397328
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H8Cl3F3N2O
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: -2403.59880860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1027 -2.1374 4.4819 5.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0884 -146.6978 -154.6212 23.2531 -6.2977 6.0634

JOB |

Energies

Energy Value Units
SCF Done: -2403.59880860 Eh
Zero-point correction 0.199624 Eh
Thermal correction to Energy 0.220325 Eh
Thermal correction to Enthalpy 0.221269 Eh
Thermal correction to Gibbs Free Energy 0.144935 Eh
Sum of electronic and zero-point Energies -2403.399184 Eh
Sum of electronic and thermal Energies -2403.378484 Eh
Sum of electronic and thermal Enthalpies -2403.377540 Eh
Sum of electronic and thermal Free Energies -2403.453873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1027 -2.1374 4.4819 5.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0884 -146.6978 -154.6212 23.2531 -6.2977 6.0634

JOB |

Energies

Energy Value Units
SCF Done: -2403.59880860 Eh

Energy Value Units
HF -2403.5988086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1027 -2.1374 4.4819 5.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0884 -146.6978 -154.6212 23.2531 -6.2977 6.0634

JOB |

Energies

Energy Value Units
SCF Done: -2403.59880860 Eh

Energy Value Units
HF -2403.5988086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1027 -2.1374 4.4819 5.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0884 -146.6978 -154.6212 23.2531 -6.2977 6.0634

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2403.68308393 Eh

Energy Value Units
HF -2403.6830839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0273 -2.1653 4.4310 5.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3820 -146.2806 -153.7056 22.6945 -6.1269 6.0248

Report data Creative Commons License
This HTML file Creative Commons License