GENERAL INFO

Title: Fluvalinate-tau_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452715
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: -2099.48679186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1272 -3.2877 0.5086 5.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9360 -225.9337 -204.9314 -25.9007 -5.6036 -4.9351

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Energies

Energy Value Units
SCF Done: -2099.48679186 Eh
Zero-point correction 0.430358 Eh
Thermal correction to Energy 0.462346 Eh
Thermal correction to Enthalpy 0.463291 Eh
Thermal correction to Gibbs Free Energy 0.364358 Eh
Sum of electronic and zero-point Energies -2099.056433 Eh
Sum of electronic and thermal Energies -2099.024445 Eh
Sum of electronic and thermal Enthalpies -2099.023501 Eh
Sum of electronic and thermal Free Energies -2099.122434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1272 -3.2877 0.5086 5.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9360 -225.9337 -204.9314 -25.9007 -5.6036 -4.9351

JOB |

Energies

Energy Value Units
SCF Done: -2099.48679186 Eh

Energy Value Units
HF -2099.4867919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1272 -3.2877 0.5086 5.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9360 -225.9337 -204.9314 -25.9007 -5.6036 -4.9351

JOB |

Energies

Energy Value Units
SCF Done: -2099.48679186 Eh

Energy Value Units
HF -2099.4867919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1272 -3.2877 0.5086 5.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9360 -225.9337 -204.9314 -25.9007 -5.6036 -4.9351

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2099.60254375 Eh

Energy Value Units
HF -2099.6025438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9620 -3.2687 0.4008 5.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9719 -225.1387 -204.5777 -26.2960 -5.4927 -4.4298

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