GENERAL INFO

Title: trifluralin_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378738
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: -1269.92411261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6558 -0.0121 0.0804 3.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5583 -161.5835 -138.0979 -0.0063 0.6432 -8.6634

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Energies

Energy Value Units
SCF Done: -1269.92411261 Eh
Zero-point correction 0.294998 Eh
Thermal correction to Energy 0.317594 Eh
Thermal correction to Enthalpy 0.318538 Eh
Thermal correction to Gibbs Free Energy 0.241213 Eh
Sum of electronic and zero-point Energies -1269.629115 Eh
Sum of electronic and thermal Energies -1269.606518 Eh
Sum of electronic and thermal Enthalpies -1269.605574 Eh
Sum of electronic and thermal Free Energies -1269.682900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6558 -0.0121 0.0804 3.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5583 -161.5835 -138.0979 -0.0063 0.6432 -8.6634

JOB |

Energies

Energy Value Units
SCF Done: -1269.92411261 Eh

Energy Value Units
HF -1269.9241126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6558 -0.0121 0.0804 3.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5583 -161.5835 -138.0979 -0.0063 0.6432 -8.6634

JOB |

Energies

Energy Value Units
SCF Done: -1269.92411261 Eh

Energy Value Units
HF -1269.9241126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6558 -0.0121 0.0804 3.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5583 -161.5835 -138.0979 -0.0063 0.6432 -8.6634

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1270.00736140 Eh

Energy Value Units
HF -1270.0073614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5664 -0.0140 0.0808 3.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7089 -160.5737 -137.2940 -0.0165 0.6407 -8.5288

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