GENERAL INFO

Title: tiafenacil_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286302
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H18ClF4N3O5S
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: -2533.68484158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8336 5.8429 5.8045 8.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0336 -185.3562 -218.8115 14.3769 -1.8197 3.4746

JOB |

Energies

Energy Value Units
SCF Done: -2533.68484158 Eh
Zero-point correction 0.365105 Eh
Thermal correction to Energy 0.397359 Eh
Thermal correction to Enthalpy 0.398303 Eh
Thermal correction to Gibbs Free Energy 0.299246 Eh
Sum of electronic and zero-point Energies -2533.319737 Eh
Sum of electronic and thermal Energies -2533.287483 Eh
Sum of electronic and thermal Enthalpies -2533.286539 Eh
Sum of electronic and thermal Free Energies -2533.385596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8336 5.8429 5.8045 8.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0336 -185.3562 -218.8115 14.3769 -1.8197 3.4746

JOB |

Energies

Energy Value Units
SCF Done: -2533.68484158 Eh

Energy Value Units
HF -2533.6848416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8336 5.8429 5.8045 8.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0336 -185.3562 -218.8115 14.3769 -1.8197 3.4746

JOB |

Energies

Energy Value Units
SCF Done: -2533.68484158 Eh

Energy Value Units
HF -2533.6848416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8336 5.8429 5.8045 8.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0336 -185.3562 -218.8115 14.3769 -1.8197 3.4746

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2533.80815710 Eh

Energy Value Units
HF -2533.8081571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9389 5.7141 5.7698 8.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9683 -184.3075 -218.0737 14.6482 -1.5152 3.4732

Report data Creative Commons License
This HTML file Creative Commons License