GENERAL INFO

Title: epyrifenacil_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365425
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClF4N3O6
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: -2285.68738250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6694 4.0722 2.9461 6.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7528 -198.1556 -200.6954 4.5143 4.9012 1.8099

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Energies

Energy Value Units
SCF Done: -2285.68738250 Eh
Zero-point correction 0.356803 Eh
Thermal correction to Energy 0.388461 Eh
Thermal correction to Enthalpy 0.389406 Eh
Thermal correction to Gibbs Free Energy 0.290287 Eh
Sum of electronic and zero-point Energies -2285.330579 Eh
Sum of electronic and thermal Energies -2285.298921 Eh
Sum of electronic and thermal Enthalpies -2285.297977 Eh
Sum of electronic and thermal Free Energies -2285.397096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6694 4.0722 2.9461 6.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7528 -198.1556 -200.6954 4.5143 4.9012 1.8099

JOB |

Energies

Energy Value Units
SCF Done: -2285.68738250 Eh

Energy Value Units
HF -2285.6873825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6694 4.0722 2.9461 6.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7528 -198.1556 -200.6954 4.5143 4.9012 1.8099

JOB |

Energies

Energy Value Units
SCF Done: -2285.68738250 Eh

Energy Value Units
HF -2285.6873825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6694 4.0722 2.9461 6.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7528 -198.1556 -200.6954 4.5143 4.9012 1.8099

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2285.81897456 Eh

Energy Value Units
HF -2285.8189746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7199 3.9472 2.7855 6.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3542 -197.4032 -200.1063 4.5484 4.4998 1.4172

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