GENERAL INFO

Title: trifluralin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378735
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1269.91578440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7150 0.3744 0.3440 3.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3773 -164.5319 -137.0908 2.4587 -0.6866 5.6051

JOB |

Energies

Energy Value Units
SCF Done: -1269.91578440 Eh
Zero-point correction 0.295152 Eh
Thermal correction to Energy 0.317529 Eh
Thermal correction to Enthalpy 0.318473 Eh
Thermal correction to Gibbs Free Energy 0.242167 Eh
Sum of electronic and zero-point Energies -1269.620632 Eh
Sum of electronic and thermal Energies -1269.598255 Eh
Sum of electronic and thermal Enthalpies -1269.597311 Eh
Sum of electronic and thermal Free Energies -1269.673617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7150 0.3744 0.3440 3.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3773 -164.5319 -137.0908 2.4587 -0.6866 5.6051

JOB |

Energies

Energy Value Units
SCF Done: -1269.91578440 Eh

Energy Value Units
HF -1269.9157844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7150 0.3744 0.3440 3.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3773 -164.5319 -137.0908 2.4587 -0.6866 5.6051

JOB |

Energies

Energy Value Units
SCF Done: -1269.91578440 Eh

Energy Value Units
HF -1269.9157844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7150 0.3744 0.3440 3.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3773 -164.5319 -137.0908 2.4587 -0.6866 5.6051

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99847159 Eh

Energy Value Units
HF -1269.9984716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6358 0.3782 0.3424 3.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5460 -163.5196 -136.2947 2.5022 -0.6372 5.5550

Report data Creative Commons License
This HTML file Creative Commons License