GENERAL INFO

Title: benzovindiflupyr_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250263
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: -2054.90698059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8882 3.7783 2.9673 5.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2321 -169.6613 -164.7065 2.9114 -22.6860 -11.2674

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Energies

Energy Value Units
SCF Done: -2054.90698059 Eh
Zero-point correction 0.304398 Eh
Thermal correction to Energy 0.326512 Eh
Thermal correction to Enthalpy 0.327457 Eh
Thermal correction to Gibbs Free Energy 0.251037 Eh
Sum of electronic and zero-point Energies -2054.602582 Eh
Sum of electronic and thermal Energies -2054.580468 Eh
Sum of electronic and thermal Enthalpies -2054.579524 Eh
Sum of electronic and thermal Free Energies -2054.655943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8882 3.7783 2.9673 5.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2321 -169.6613 -164.7066 2.9114 -22.6860 -11.2674

JOB |

Energies

Energy Value Units
SCF Done: -2054.90698059 Eh

Energy Value Units
HF -2054.9069806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8882 3.7783 2.9673 5.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2321 -169.6613 -164.7065 2.9114 -22.6860 -11.2674

JOB |

Energies

Energy Value Units
SCF Done: -2054.90698059 Eh

Energy Value Units
HF -2054.9069806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8882 3.7783 2.9673 5.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2321 -169.6613 -164.7065 2.9114 -22.6860 -11.2674

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.99133076 Eh

Energy Value Units
HF -2054.9913308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9280 3.6592 2.8583 5.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9872 -169.0646 -163.9571 2.8055 -21.8557 -10.9696

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