GENERAL INFO

Title: trifluralin_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278971
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

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Energies

Energy Value Units
SCF Done: -1269.92259853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2155 0.0635 0.2452 3.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1756 -157.9984 -140.3454 -1.2961 -0.1746 11.5312

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Energies

Energy Value Units
SCF Done: -1269.92259853 Eh
Zero-point correction 0.294770 Eh
Thermal correction to Energy 0.317450 Eh
Thermal correction to Enthalpy 0.318394 Eh
Thermal correction to Gibbs Free Energy 0.240886 Eh
Sum of electronic and zero-point Energies -1269.627829 Eh
Sum of electronic and thermal Energies -1269.605149 Eh
Sum of electronic and thermal Enthalpies -1269.604204 Eh
Sum of electronic and thermal Free Energies -1269.681712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2155 0.0635 0.2452 3.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1756 -157.9984 -140.3454 -1.2961 -0.1746 11.5312

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Energies

Energy Value Units
SCF Done: -1269.92259853 Eh

Energy Value Units
HF -1269.9225985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2155 0.0635 0.2452 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1756 -157.9984 -140.3454 -1.2961 -0.1747 11.5312

JOB |

Energies

Energy Value Units
SCF Done: -1269.92259853 Eh

Energy Value Units
HF -1269.9225985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2155 0.0635 0.2452 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1756 -157.9984 -140.3454 -1.2961 -0.1747 11.5312

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1270.00581029 Eh

Energy Value Units
HF -1270.0058103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1213 0.0721 0.2331 3.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3732 -156.9969 -139.5167 -1.2533 -0.1754 11.3648

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