GENERAL INFO

Title: tiafenacil_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286308
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2533.68908103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2150 -0.1204 0.2928 2.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7863 -195.6113 -208.7155 -0.4272 9.9608 -5.5671

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Energies

Energy Value Units
SCF Done: -2533.68908103 Eh
Zero-point correction 0.365190 Eh
Thermal correction to Energy 0.397580 Eh
Thermal correction to Enthalpy 0.398525 Eh
Thermal correction to Gibbs Free Energy 0.298699 Eh
Sum of electronic and zero-point Energies -2533.323891 Eh
Sum of electronic and thermal Energies -2533.291501 Eh
Sum of electronic and thermal Enthalpies -2533.290556 Eh
Sum of electronic and thermal Free Energies -2533.390382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2150 -0.1204 0.2928 2.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7863 -195.6113 -208.7155 -0.4272 9.9608 -5.5671

JOB |

Energies

Energy Value Units
SCF Done: -2533.68908103 Eh

Energy Value Units
HF -2533.689081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2150 -0.1204 0.2928 2.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7863 -195.6113 -208.7155 -0.4272 9.9608 -5.5671

JOB |

Energies

Energy Value Units
SCF Done: -2533.68908103 Eh

Energy Value Units
HF -2533.689081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2150 -0.1204 0.2928 2.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7863 -195.6113 -208.7155 -0.4272 9.9608 -5.5671

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2533.81373379 Eh

Energy Value Units
HF -2533.8137338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4204 -0.0821 0.2679 2.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2766 -194.7909 -207.8888 -0.1189 9.7888 -5.4146

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