GENERAL INFO

Title: flufenacet_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369474
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F4N3O2S
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: -1653.99279299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7793 -0.5145 -2.4223 7.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3813 -152.1456 -140.2608 -11.6006 -2.6058 6.1497

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Energies

Energy Value Units
SCF Done: -1653.99279299 Eh
Zero-point correction 0.263085 Eh
Thermal correction to Energy 0.285334 Eh
Thermal correction to Enthalpy 0.286278 Eh
Thermal correction to Gibbs Free Energy 0.207462 Eh
Sum of electronic and zero-point Energies -1653.729708 Eh
Sum of electronic and thermal Energies -1653.707459 Eh
Sum of electronic and thermal Enthalpies -1653.706515 Eh
Sum of electronic and thermal Free Energies -1653.785331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7793 -0.5145 -2.4223 7.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3813 -152.1456 -140.2608 -11.6006 -2.6058 6.1497

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Energies

Energy Value Units
SCF Done: -1653.99279299 Eh

Energy Value Units
HF -1653.992793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7793 -0.5145 -2.4223 7.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3814 -152.1456 -140.2608 -11.6006 -2.6058 6.1497

JOB |

Energies

Energy Value Units
SCF Done: -1653.99279299 Eh

Energy Value Units
HF -1653.992793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7793 -0.5145 -2.4223 7.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3814 -152.1456 -140.2608 -11.6006 -2.6058 6.1497

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1654.08517189 Eh

Energy Value Units
HF -1654.0851719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7064 -0.5661 -2.4059 7.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7042 -151.1496 -139.4642 -11.0116 -2.7421 6.0283

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