GENERAL INFO

Title: trifluralin_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278974
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: -1269.92449375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7281 0.3340 0.3391 3.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3574 -162.7207 -137.0866 2.3760 -0.7484 5.3001

JOB |

Energies

Energy Value Units
SCF Done: -1269.92449375 Eh
Zero-point correction 0.295430 Eh
Thermal correction to Energy 0.317794 Eh
Thermal correction to Enthalpy 0.318738 Eh
Thermal correction to Gibbs Free Energy 0.242426 Eh
Sum of electronic and zero-point Energies -1269.629064 Eh
Sum of electronic and thermal Energies -1269.606700 Eh
Sum of electronic and thermal Enthalpies -1269.605756 Eh
Sum of electronic and thermal Free Energies -1269.682067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7281 0.3340 0.3391 3.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3574 -162.7207 -137.0866 2.3760 -0.7484 5.3001

JOB |

Energies

Energy Value Units
SCF Done: -1269.92449375 Eh

Energy Value Units
HF -1269.9244938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7281 0.3340 0.3391 3.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3574 -162.7207 -137.0866 2.3760 -0.7484 5.3001

JOB |

Energies

Energy Value Units
SCF Done: -1269.92449375 Eh

Energy Value Units
HF -1269.9244938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7281 0.3340 0.3391 3.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3574 -162.7207 -137.0866 2.3760 -0.7484 5.3001

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1270.00758475 Eh

Energy Value Units
HF -1270.0075847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6420 0.3356 0.3387 3.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4953 -161.6636 -136.2781 2.4048 -0.7052 5.2539

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