GENERAL INFO

Title: benzovindiflupyr_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424411
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: -2054.90945757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2751 -1.6795 1.2146 5.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9183 -173.3826 -164.5068 21.8589 20.1254 -0.2291

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Energies

Energy Value Units
SCF Done: -2054.90945757 Eh
Zero-point correction 0.304883 Eh
Thermal correction to Energy 0.327783 Eh
Thermal correction to Enthalpy 0.328727 Eh
Thermal correction to Gibbs Free Energy 0.249473 Eh
Sum of electronic and zero-point Energies -2054.604575 Eh
Sum of electronic and thermal Energies -2054.581675 Eh
Sum of electronic and thermal Enthalpies -2054.580730 Eh
Sum of electronic and thermal Free Energies -2054.659985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2751 -1.6795 1.2146 5.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9183 -173.3826 -164.5068 21.8589 20.1254 -0.2291

JOB |

Energies

Energy Value Units
SCF Done: -2054.90945757 Eh

Energy Value Units
HF -2054.9094576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2751 -1.6795 1.2146 5.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9183 -173.3826 -164.5068 21.8589 20.1254 -0.2291

JOB |

Energies

Energy Value Units
SCF Done: -2054.90945757 Eh

Energy Value Units
HF -2054.9094576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2751 -1.6795 1.2146 5.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9183 -173.3826 -164.5068 21.8589 20.1254 -0.2291

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.99387244 Eh

Energy Value Units
HF -2054.9938724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1297 -1.7440 1.2418 5.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4579 -173.0784 -163.7298 21.2707 19.7634 0.0086

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