GENERAL INFO

Title: fludioxonil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397570
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H6F2N2O2
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: -920.796343848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0655 7.7843 3.8071 11.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8265 -102.3008 -108.8535 -4.6319 13.6588 -8.0426

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Energies

Energy Value Units
SCF Done: -920.796343848 Eh
Zero-point correction 0.161053 Eh
Thermal correction to Energy 0.174651 Eh
Thermal correction to Enthalpy 0.175595 Eh
Thermal correction to Gibbs Free Energy 0.119387 Eh
Sum of electronic and zero-point Energies -920.635291 Eh
Sum of electronic and thermal Energies -920.621693 Eh
Sum of electronic and thermal Enthalpies -920.620748 Eh
Sum of electronic and thermal Free Energies -920.676957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0655 7.7843 3.8071 11.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8265 -102.3008 -108.8535 -4.6319 13.6588 -8.0426

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Energies

Energy Value Units
SCF Done: -920.796343848 Eh

Energy Value Units
HF -920.7963438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0655 7.7843 3.8071 11.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8265 -102.3008 -108.8535 -4.6319 13.6588 -8.0426

JOB |

Energies

Energy Value Units
SCF Done: -920.796343848 Eh

Energy Value Units
HF -920.7963438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0655 7.7843 3.8071 11.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8265 -102.3008 -108.8535 -4.6319 13.6588 -8.0426

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -920.863157661 Eh

Energy Value Units
HF -920.8631577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9084 7.5900 3.8615 11.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5253 -102.3876 -108.2990 -4.2708 13.4973 -8.0694

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