GENERAL INFO

Title: Flumethrin_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452692
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C28H22Cl2FNO3
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: -2381.37088320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9281 -3.6217 -4.6564 5.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0703 -201.5721 -235.9570 4.8871 -15.3461 6.8705

JOB |

Energies

Energy Value Units
SCF Done: -2381.37088320 Eh
Zero-point correction 0.430259 Eh
Thermal correction to Energy 0.462290 Eh
Thermal correction to Enthalpy 0.463234 Eh
Thermal correction to Gibbs Free Energy 0.362390 Eh
Sum of electronic and zero-point Energies -2380.940624 Eh
Sum of electronic and thermal Energies -2380.908594 Eh
Sum of electronic and thermal Enthalpies -2380.907649 Eh
Sum of electronic and thermal Free Energies -2381.008494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9281 -3.6217 -4.6564 5.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0703 -201.5721 -235.9570 4.8871 -15.3461 6.8705

JOB |

Energies

Energy Value Units
SCF Done: -2381.37088320 Eh

Energy Value Units
HF -2381.3708832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9281 -3.6217 -4.6564 5.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0703 -201.5721 -235.9570 4.8871 -15.3461 6.8705

JOB |

Energies

Energy Value Units
SCF Done: -2381.37088320 Eh

Energy Value Units
HF -2381.3708832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9281 -3.6217 -4.6564 5.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0703 -201.5721 -235.9570 4.8871 -15.3461 6.8705

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2381.48118811 Eh

Energy Value Units
HF -2381.4811881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9857 -3.5232 -4.4932 5.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.8270 -200.5304 -235.2256 5.0571 -15.4011 6.8053

Report data Creative Commons License
This HTML file Creative Commons License