GENERAL INFO

Title: Fluvalinate-tau_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452706
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2099.49611513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5712 3.2365 4.0747 8.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6332 -200.6318 -227.1853 0.0204 1.6950 -11.7242

JOB |

Energies

Energy Value Units
SCF Done: -2099.49611513 Eh
Zero-point correction 0.430482 Eh
Thermal correction to Energy 0.462575 Eh
Thermal correction to Enthalpy 0.463519 Eh
Thermal correction to Gibbs Free Energy 0.363596 Eh
Sum of electronic and zero-point Energies -2099.065633 Eh
Sum of electronic and thermal Energies -2099.033540 Eh
Sum of electronic and thermal Enthalpies -2099.032596 Eh
Sum of electronic and thermal Free Energies -2099.132520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5712 3.2365 4.0747 8.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6332 -200.6318 -227.1853 0.0204 1.6950 -11.7242

JOB |

Energies

Energy Value Units
SCF Done: -2099.49611513 Eh

Energy Value Units
HF -2099.4961151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5712 3.2365 4.0747 8.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6332 -200.6318 -227.1854 0.0204 1.6950 -11.7242

JOB |

Energies

Energy Value Units
SCF Done: -2099.49611513 Eh

Energy Value Units
HF -2099.4961151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5712 3.2365 4.0747 8.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6332 -200.6318 -227.1854 0.0204 1.6950 -11.7242

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2099.61195745 Eh

Energy Value Units
HF -2099.6119575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4261 3.2307 4.2304 8.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2557 -199.6318 -226.6579 -0.0719 1.9648 -11.4088

Report data Creative Commons License
This HTML file Creative Commons License