GENERAL INFO

Title: fluopicolide_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273633
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

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Energies

Energy Value Units
SCF Done: -2403.59880889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0820 -2.1570 4.4733 5.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1625 -146.7068 -154.6190 -23.3082 6.3203 6.0700

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Energies

Energy Value Units
SCF Done: -2403.59880889 Eh
Zero-point correction 0.199617 Eh
Thermal correction to Energy 0.220320 Eh
Thermal correction to Enthalpy 0.221264 Eh
Thermal correction to Gibbs Free Energy 0.144973 Eh
Sum of electronic and zero-point Energies -2403.399192 Eh
Sum of electronic and thermal Energies -2403.378489 Eh
Sum of electronic and thermal Enthalpies -2403.377545 Eh
Sum of electronic and thermal Free Energies -2403.453836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0820 -2.1570 4.4733 5.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1625 -146.7068 -154.6190 -23.3082 6.3203 6.0700

JOB |

Energies

Energy Value Units
SCF Done: -2403.59880889 Eh

Energy Value Units
HF -2403.5988089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0820 -2.1570 4.4733 5.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1625 -146.7068 -154.6190 -23.3082 6.3203 6.0700

JOB |

Energies

Energy Value Units
SCF Done: -2403.59880889 Eh

Energy Value Units
HF -2403.5988089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0820 -2.1570 4.4733 5.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1625 -146.7068 -154.6190 -23.3082 6.3203 6.0700

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2403.68309078 Eh

Energy Value Units
HF -2403.6830908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0067 -2.1849 4.4226 5.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4550 -146.2881 -153.7039 -22.7490 6.1471 6.0314

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