GENERAL INFO

Title: fluopicolide_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273630
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: -2403.59765182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6976 6.7319 -3.2687 7.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4218 -159.6391 -155.4199 -24.3963 10.4435 3.2446

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Energies

Energy Value Units
SCF Done: -2403.59765182 Eh
Zero-point correction 0.199203 Eh
Thermal correction to Energy 0.219957 Eh
Thermal correction to Enthalpy 0.220901 Eh
Thermal correction to Gibbs Free Energy 0.145157 Eh
Sum of electronic and zero-point Energies -2403.398449 Eh
Sum of electronic and thermal Energies -2403.377695 Eh
Sum of electronic and thermal Enthalpies -2403.376751 Eh
Sum of electronic and thermal Free Energies -2403.452495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6976 6.7319 -3.2687 7.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4218 -159.6391 -155.4199 -24.3963 10.4435 3.2446

JOB |

Energies

Energy Value Units
SCF Done: -2403.59765183 Eh

Energy Value Units
HF -2403.5976518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6976 6.7319 -3.2687 7.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4218 -159.6391 -155.4199 -24.3963 10.4435 3.2446

JOB |

Energies

Energy Value Units
SCF Done: -2403.59765183 Eh

Energy Value Units
HF -2403.5976518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6976 6.7319 -3.2687 7.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4218 -159.6391 -155.4199 -24.3963 10.4435 3.2446

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2403.68240876 Eh

Energy Value Units
HF -2403.6824088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7688 6.5763 -3.1900 7.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0291 -158.9776 -154.6967 -23.9568 10.2099 3.2569

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