GENERAL INFO

Title: benzovindiflupyr_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424408
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H15Cl2F2N3O
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: -2054.90826557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5193 -2.0583 0.9563 5.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1705 -147.4794 -171.2685 31.8812 6.0519 -9.5054

JOB |

Energies

Energy Value Units
SCF Done: -2054.90826558 Eh
Zero-point correction 0.304349 Eh
Thermal correction to Energy 0.327381 Eh
Thermal correction to Enthalpy 0.328325 Eh
Thermal correction to Gibbs Free Energy 0.248779 Eh
Sum of electronic and zero-point Energies -2054.603916 Eh
Sum of electronic and thermal Energies -2054.580884 Eh
Sum of electronic and thermal Enthalpies -2054.579940 Eh
Sum of electronic and thermal Free Energies -2054.659487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5193 -2.0583 0.9563 5.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1705 -147.4794 -171.2685 31.8812 6.0519 -9.5054

JOB |

Energies

Energy Value Units
SCF Done: -2054.90826558 Eh

Energy Value Units
HF -2054.9082656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5193 -2.0583 0.9563 5.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1705 -147.4794 -171.2685 31.8812 6.0519 -9.5054

JOB |

Energies

Energy Value Units
SCF Done: -2054.90826558 Eh

Energy Value Units
HF -2054.9082656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5193 -2.0583 0.9563 5.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1705 -147.4794 -171.2685 31.8812 6.0519 -9.5054

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.99252288 Eh

Energy Value Units
HF -2054.9925229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4576 -2.0166 0.9049 4.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3555 -147.3280 -170.3982 31.0454 5.9426 -9.2946

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