GENERAL INFO

Title: Tefluthrin_trans_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452952
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H14ClF7O2
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: -1966.26850203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1825 2.0237 3.3438 6.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6324 -169.4830 -161.6306 -19.8186 -2.9002 -0.0831

JOB |

Energies

Energy Value Units
SCF Done: -1966.26850203 Eh
Zero-point correction 0.284045 Eh
Thermal correction to Energy 0.310906 Eh
Thermal correction to Enthalpy 0.311850 Eh
Thermal correction to Gibbs Free Energy 0.222206 Eh
Sum of electronic and zero-point Energies -1965.984457 Eh
Sum of electronic and thermal Energies -1965.957596 Eh
Sum of electronic and thermal Enthalpies -1965.956652 Eh
Sum of electronic and thermal Free Energies -1966.046296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1825 2.0237 3.3438 6.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6324 -169.4830 -161.6306 -19.8186 -2.9002 -0.0831

JOB |

Energies

Energy Value Units
SCF Done: -1966.26850203 Eh

Energy Value Units
HF -1966.268502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1825 2.0237 3.3438 6.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6324 -169.4830 -161.6306 -19.8186 -2.9002 -0.0831

JOB |

Energies

Energy Value Units
SCF Done: -1966.26850203 Eh

Energy Value Units
HF -1966.268502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1825 2.0237 3.3438 6.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6324 -169.4830 -161.6306 -19.8186 -2.9002 -0.0831

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1966.37154287 Eh

Energy Value Units
HF -1966.3715429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0649 1.9023 3.3814 6.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1584 -168.1183 -161.0689 -19.0675 -2.9324 0.2486

Report data Creative Commons License
This HTML file Creative Commons License