GENERAL INFO

Title: tiafenacil_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286304
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: -2533.68441054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5289 -0.2854 -0.3412 2.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9881 -196.0499 -209.1188 1.2271 9.7010 4.8316

JOB |

Energies

Energy Value Units
SCF Done: -2533.68441054 Eh
Zero-point correction 0.364796 Eh
Thermal correction to Energy 0.397218 Eh
Thermal correction to Enthalpy 0.398163 Eh
Thermal correction to Gibbs Free Energy 0.297901 Eh
Sum of electronic and zero-point Energies -2533.319615 Eh
Sum of electronic and thermal Energies -2533.287192 Eh
Sum of electronic and thermal Enthalpies -2533.286248 Eh
Sum of electronic and thermal Free Energies -2533.386509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5289 -0.2854 -0.3412 2.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9881 -196.0499 -209.1188 1.2271 9.7010 4.8316

JOB |

Energies

Energy Value Units
SCF Done: -2533.68441054 Eh

Energy Value Units
HF -2533.6844105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5289 -0.2854 -0.3412 2.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9881 -196.0499 -209.1188 1.2271 9.7010 4.8316

JOB |

Energies

Energy Value Units
SCF Done: -2533.68441054 Eh

Energy Value Units
HF -2533.6844105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5289 -0.2854 -0.3412 2.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9881 -196.0499 -209.1188 1.2271 9.7010 4.8316

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2533.80858945 Eh

Energy Value Units
HF -2533.8085894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7335 -0.2403 -0.3236 2.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5069 -195.1961 -208.2751 0.9159 9.5791 4.6480

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