GENERAL INFO

Title: trifluralin_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378734
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: -1269.91482112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2891 0.2207 0.7529 3.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4577 -163.5130 -137.1757 1.8236 -0.2171 9.1849

JOB |

Energies

Energy Value Units
SCF Done: -1269.91482112 Eh
Zero-point correction 0.294904 Eh
Thermal correction to Energy 0.317294 Eh
Thermal correction to Enthalpy 0.318238 Eh
Thermal correction to Gibbs Free Energy 0.241967 Eh
Sum of electronic and zero-point Energies -1269.619917 Eh
Sum of electronic and thermal Energies -1269.597527 Eh
Sum of electronic and thermal Enthalpies -1269.596583 Eh
Sum of electronic and thermal Free Energies -1269.672854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2891 0.2207 0.7529 3.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4577 -163.5130 -137.1757 1.8236 -0.2172 9.1849

JOB |

Energies

Energy Value Units
SCF Done: -1269.91482112 Eh

Energy Value Units
HF -1269.9148211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2891 0.2207 0.7529 3.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4577 -163.5130 -137.1757 1.8236 -0.2171 9.1849

JOB |

Energies

Energy Value Units
SCF Done: -1269.91482112 Eh

Energy Value Units
HF -1269.9148211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2891 0.2207 0.7529 3.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4577 -163.5130 -137.1757 1.8236 -0.2171 9.1849

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99753059 Eh

Energy Value Units
HF -1269.9975306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2068 0.2320 0.7330 3.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6623 -162.4585 -136.4050 1.8594 -0.1624 9.0607

Report data Creative Commons License
This HTML file Creative Commons License