GENERAL INFO

Title: fludioxonil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397571
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

JOB |

Energies

Energy Value Units
SCF Done: -920.796833358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4195 -5.2644 -0.0128 5.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0795 -80.4250 -106.4227 -34.3650 -0.0289 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -920.796833358 Eh
Zero-point correction 0.161323 Eh
Thermal correction to Energy 0.174876 Eh
Thermal correction to Enthalpy 0.175820 Eh
Thermal correction to Gibbs Free Energy 0.119218 Eh
Sum of electronic and zero-point Energies -920.635511 Eh
Sum of electronic and thermal Energies -920.621957 Eh
Sum of electronic and thermal Enthalpies -920.621013 Eh
Sum of electronic and thermal Free Energies -920.677616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4195 -5.2644 -0.0128 5.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0795 -80.4250 -106.4227 -34.3650 -0.0289 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -920.796833358 Eh

Energy Value Units
HF -920.7968334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4195 -5.2644 -0.0128 5.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0795 -80.4250 -106.4227 -34.3650 -0.0289 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -920.796833358 Eh

Energy Value Units
HF -920.7968334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4195 -5.2644 -0.0128 5.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0795 -80.4250 -106.4227 -34.3650 -0.0289 -0.0032

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -920.863629665 Eh

Energy Value Units
HF -920.8636297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2111 -5.4162 -0.0125 5.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4989 -80.5879 -105.7518 -34.0643 -0.0292 -0.0031

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