GENERAL INFO

Title: Fluvalinate-tau_CONF100_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452711
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C26H22ClF3N2O3
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2099.48574377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3483 3.4593 -8.5194 10.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2873 -194.3645 -231.6133 -0.3111 10.1358 -1.0443

JOB |

Energies

Energy Value Units
SCF Done: -2099.48574377 Eh
Zero-point correction 0.430763 Eh
Thermal correction to Energy 0.462523 Eh
Thermal correction to Enthalpy 0.463467 Eh
Thermal correction to Gibbs Free Energy 0.366066 Eh
Sum of electronic and zero-point Energies -2099.054981 Eh
Sum of electronic and thermal Energies -2099.023221 Eh
Sum of electronic and thermal Enthalpies -2099.022277 Eh
Sum of electronic and thermal Free Energies -2099.119678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3483 3.4593 -8.5194 10.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2873 -194.3645 -231.6133 -0.3111 10.1358 -1.0443

JOB |

Energies

Energy Value Units
SCF Done: -2099.48574377 Eh

Energy Value Units
HF -2099.4857438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3483 3.4593 -8.5194 10.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2873 -194.3645 -231.6133 -0.3111 10.1358 -1.0443

JOB |

Energies

Energy Value Units
SCF Done: -2099.48574377 Eh

Energy Value Units
HF -2099.4857438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3483 3.4593 -8.5194 10.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2873 -194.3645 -231.6133 -0.3111 10.1358 -1.0443

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2099.60102181 Eh

Energy Value Units
HF -2099.6010218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1472 3.4048 -8.4619 10.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9543 -193.6138 -231.1385 0.0340 10.7279 -0.8593

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