GENERAL INFO

Title: Tefluthrin_cis_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452940
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1966.25933273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0276 -1.9807 1.9245 4.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2455 -159.7945 -174.8388 -1.3699 -2.8497 4.7512

JOB |

Energies

Energy Value Units
SCF Done: -1966.25933273 Eh
Zero-point correction 0.283705 Eh
Thermal correction to Energy 0.310284 Eh
Thermal correction to Enthalpy 0.311228 Eh
Thermal correction to Gibbs Free Energy 0.224639 Eh
Sum of electronic and zero-point Energies -1965.975628 Eh
Sum of electronic and thermal Energies -1965.949049 Eh
Sum of electronic and thermal Enthalpies -1965.948105 Eh
Sum of electronic and thermal Free Energies -1966.034694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0276 -1.9807 1.9245 4.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2455 -159.7945 -174.8388 -1.3699 -2.8497 4.7512

JOB |

Energies

Energy Value Units
SCF Done: -1966.25933273 Eh

Energy Value Units
HF -1966.2593327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0276 -1.9807 1.9245 4.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2455 -159.7945 -174.8388 -1.3699 -2.8497 4.7512

JOB |

Energies

Energy Value Units
SCF Done: -1966.25933273 Eh

Energy Value Units
HF -1966.2593327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0276 -1.9807 1.9245 4.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2455 -159.7945 -174.8388 -1.3699 -2.8497 4.7512

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1966.36157819 Eh

Energy Value Units
HF -1966.3615782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9543 -1.9565 1.9540 4.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1866 -158.7251 -173.4543 -1.2874 -2.9121 4.4240

Report data Creative Commons License
This HTML file Creative Commons License