GENERAL INFO

Title: Fluvalinate-tau_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452714
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: -2099.48668241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9755 -3.3786 -0.1584 5.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1235 -223.5263 -203.7333 -25.6602 -8.0009 -5.5011

JOB |

Energies

Energy Value Units
SCF Done: -2099.48668241 Eh
Zero-point correction 0.431008 Eh
Thermal correction to Energy 0.462739 Eh
Thermal correction to Enthalpy 0.463683 Eh
Thermal correction to Gibbs Free Energy 0.366181 Eh
Sum of electronic and zero-point Energies -2099.055674 Eh
Sum of electronic and thermal Energies -2099.023944 Eh
Sum of electronic and thermal Enthalpies -2099.023000 Eh
Sum of electronic and thermal Free Energies -2099.120501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9755 -3.3786 -0.1584 5.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1235 -223.5263 -203.7333 -25.6602 -8.0009 -5.5011

JOB |

Energies

Energy Value Units
SCF Done: -2099.48668241 Eh

Energy Value Units
HF -2099.4866824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9755 -3.3786 -0.1584 5.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1235 -223.5263 -203.7333 -25.6602 -8.0009 -5.5011

JOB |

Energies

Energy Value Units
SCF Done: -2099.48668241 Eh

Energy Value Units
HF -2099.4866824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9755 -3.3786 -0.1584 5.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1235 -223.5263 -203.7333 -25.6602 -8.0009 -5.5011

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2099.60227270 Eh

Energy Value Units
HF -2099.6022727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8046 -3.3598 -0.2629 5.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1408 -222.7124 -203.3283 -26.0405 -7.9698 -4.8855

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