GENERAL INFO

Title: tiafenacil_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365215
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: -2533.68484154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8333 5.8428 5.8045 8.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0385 -185.3559 -218.8081 14.3799 -1.8214 3.4770

JOB |

Energies

Energy Value Units
SCF Done: -2533.68484154 Eh
Zero-point correction 0.365104 Eh
Thermal correction to Energy 0.397358 Eh
Thermal correction to Enthalpy 0.398302 Eh
Thermal correction to Gibbs Free Energy 0.299248 Eh
Sum of electronic and zero-point Energies -2533.319738 Eh
Sum of electronic and thermal Energies -2533.287484 Eh
Sum of electronic and thermal Enthalpies -2533.286540 Eh
Sum of electronic and thermal Free Energies -2533.385594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8333 5.8428 5.8045 8.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0385 -185.3559 -218.8081 14.3799 -1.8214 3.4770

JOB |

Energies

Energy Value Units
SCF Done: -2533.68484154 Eh

Energy Value Units
HF -2533.6848415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8333 5.8428 5.8045 8.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0385 -185.3559 -218.8081 14.3799 -1.8214 3.4770

JOB |

Energies

Energy Value Units
SCF Done: -2533.68484154 Eh

Energy Value Units
HF -2533.6848415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8333 5.8428 5.8045 8.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0385 -185.3559 -218.8081 14.3799 -1.8214 3.4770

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2533.80815678 Eh

Energy Value Units
HF -2533.8081568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9386 5.7140 5.7698 8.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9731 -184.3073 -218.0702 14.6512 -1.5169 3.4756

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