GENERAL INFO

Title: Tefluthrin_cis_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452941
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: -1966.25936271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0403 -1.8739 1.9840 4.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6496 -158.8553 -176.0347 -2.1030 -1.2991 1.7252

JOB |

Energies

Energy Value Units
SCF Done: -1966.25936271 Eh
Zero-point correction 0.283750 Eh
Thermal correction to Energy 0.309402 Eh
Thermal correction to Enthalpy 0.310346 Eh
Thermal correction to Gibbs Free Energy 0.227097 Eh
Sum of electronic and zero-point Energies -1965.975613 Eh
Sum of electronic and thermal Energies -1965.949960 Eh
Sum of electronic and thermal Enthalpies -1965.949016 Eh
Sum of electronic and thermal Free Energies -1966.032265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0403 -1.8739 1.9840 4.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6496 -158.8553 -176.0347 -2.1030 -1.2991 1.7252

JOB |

Energies

Energy Value Units
SCF Done: -1966.25936271 Eh

Energy Value Units
HF -1966.2593627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0403 -1.8739 1.9840 4.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6496 -158.8553 -176.0347 -2.1030 -1.2991 1.7252

JOB |

Energies

Energy Value Units
SCF Done: -1966.25936271 Eh

Energy Value Units
HF -1966.2593627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0403 -1.8739 1.9840 4.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6496 -158.8553 -176.0347 -2.1030 -1.2991 1.7252

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1966.36160032 Eh

Energy Value Units
HF -1966.3616003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9673 -1.8392 2.0018 4.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5462 -157.8380 -174.5812 -1.9549 -1.4665 1.5012

Report data Creative Commons License
This HTML file Creative Commons License