GENERAL INFO

Title: Fluvalinate-tau_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452712
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: -2099.48604635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7219 4.0906 3.7898 8.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3107 -203.6943 -222.7906 2.4090 1.5164 -15.8178

JOB |

Energies

Energy Value Units
SCF Done: -2099.48604635 Eh
Zero-point correction 0.430763 Eh
Thermal correction to Energy 0.462626 Eh
Thermal correction to Enthalpy 0.463570 Eh
Thermal correction to Gibbs Free Energy 0.365142 Eh
Sum of electronic and zero-point Energies -2099.055283 Eh
Sum of electronic and thermal Energies -2099.023420 Eh
Sum of electronic and thermal Enthalpies -2099.022476 Eh
Sum of electronic and thermal Free Energies -2099.120904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7219 4.0906 3.7898 8.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3107 -203.6943 -222.7906 2.4090 1.5164 -15.8178

JOB |

Energies

Energy Value Units
SCF Done: -2099.48604635 Eh

Energy Value Units
HF -2099.4860464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7219 4.0906 3.7898 8.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3107 -203.6943 -222.7906 2.4090 1.5164 -15.8178

JOB |

Energies

Energy Value Units
SCF Done: -2099.48604635 Eh

Energy Value Units
HF -2099.4860464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7219 4.0906 3.7898 8.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3107 -203.6943 -222.7906 2.4090 1.5164 -15.8178

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2099.60137580 Eh

Energy Value Units
HF -2099.6013758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5702 4.1270 3.9842 8.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0772 -202.6669 -222.1620 2.2833 1.8263 -15.6341

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