GENERAL INFO

Title: Fluvalinate-tau_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452713
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: -2099.48570224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7949 3.7147 3.8458 8.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7525 -200.6102 -226.8092 1.0430 1.2167 -13.6749

JOB |

Energies

Energy Value Units
SCF Done: -2099.48570224 Eh
Zero-point correction 0.430398 Eh
Thermal correction to Energy 0.462389 Eh
Thermal correction to Enthalpy 0.463334 Eh
Thermal correction to Gibbs Free Energy 0.364538 Eh
Sum of electronic and zero-point Energies -2099.055305 Eh
Sum of electronic and thermal Energies -2099.023313 Eh
Sum of electronic and thermal Enthalpies -2099.022369 Eh
Sum of electronic and thermal Free Energies -2099.121164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7949 3.7147 3.8458 8.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7525 -200.6102 -226.8092 1.0430 1.2167 -13.6749

JOB |

Energies

Energy Value Units
SCF Done: -2099.48570224 Eh

Energy Value Units
HF -2099.4857022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7949 3.7147 3.8458 8.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7525 -200.6102 -226.8092 1.0430 1.2167 -13.6749

JOB |

Energies

Energy Value Units
SCF Done: -2099.48570224 Eh

Energy Value Units
HF -2099.4857022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7949 3.7147 3.8458 8.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7525 -200.6102 -226.8092 1.0430 1.2167 -13.6749

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2099.60105011 Eh

Energy Value Units
HF -2099.6010501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6609 3.7288 4.0358 8.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4086 -199.6386 -226.2778 0.9428 1.4722 -13.3779

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