GENERAL INFO

Title: benzovindiflupyr_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250268
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: -2054.90969413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9413 -2.0664 1.5214 5.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4286 -171.0752 -164.9815 25.4427 20.7197 3.2816

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Energies

Energy Value Units
SCF Done: -2054.90969413 Eh
Zero-point correction 0.304972 Eh
Thermal correction to Energy 0.327971 Eh
Thermal correction to Enthalpy 0.328915 Eh
Thermal correction to Gibbs Free Energy 0.248953 Eh
Sum of electronic and zero-point Energies -2054.604722 Eh
Sum of electronic and thermal Energies -2054.581723 Eh
Sum of electronic and thermal Enthalpies -2054.580779 Eh
Sum of electronic and thermal Free Energies -2054.660741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9413 -2.0664 1.5214 5.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4286 -171.0752 -164.9815 25.4427 20.7197 3.2816

JOB |

Energies

Energy Value Units
SCF Done: -2054.90969413 Eh

Energy Value Units
HF -2054.9096941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9413 -2.0664 1.5214 5.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4286 -171.0752 -164.9815 25.4427 20.7197 3.2816

JOB |

Energies

Energy Value Units
SCF Done: -2054.90969413 Eh

Energy Value Units
HF -2054.9096941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9413 -2.0664 1.5214 5.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4286 -171.0752 -164.9815 25.4427 20.7197 3.2816

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2054.99415913 Eh

Energy Value Units
HF -2054.9941591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8086 -2.1059 1.5651 5.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8944 -170.7064 -164.2787 24.7587 20.3460 3.4784

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