GENERAL INFO

Title: trifluralin_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378739
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16F3N3O4
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: -1269.92323601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3230 0.2933 0.6876 3.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4707 -161.7358 -137.2186 1.7104 -0.3606 8.6065

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Energies

Energy Value Units
SCF Done: -1269.92323601 Eh
Zero-point correction 0.295169 Eh
Thermal correction to Energy 0.317581 Eh
Thermal correction to Enthalpy 0.318525 Eh
Thermal correction to Gibbs Free Energy 0.242146 Eh
Sum of electronic and zero-point Energies -1269.628067 Eh
Sum of electronic and thermal Energies -1269.605655 Eh
Sum of electronic and thermal Enthalpies -1269.604711 Eh
Sum of electronic and thermal Free Energies -1269.681090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3230 0.2933 0.6876 3.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4707 -161.7358 -137.2186 1.7104 -0.3606 8.6065

JOB |

Energies

Energy Value Units
SCF Done: -1269.92323601 Eh

Energy Value Units
HF -1269.923236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3230 0.2933 0.6876 3.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4707 -161.7358 -137.2186 1.7104 -0.3606 8.6065

JOB |

Energies

Energy Value Units
SCF Done: -1269.92323601 Eh

Energy Value Units
HF -1269.923236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3230 0.2933 0.6876 3.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4707 -161.7358 -137.2186 1.7104 -0.3606 8.6065

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1270.00637211 Eh

Energy Value Units
HF -1270.0063721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2328 0.3002 0.6684 3.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6520 -160.6353 -136.4410 1.7326 -0.3214 8.4851

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