GENERAL INFO

Title: ethalfluralin_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378812
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H14F3N3O4
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: -1268.68237603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8424 0.3101 -0.0787 2.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6445 -163.5528 -134.2158 1.2794 0.0656 -1.0841

JOB |

Energies

Energy Value Units
SCF Done: -1268.68237603 Eh
Zero-point correction 0.270863 Eh
Thermal correction to Energy 0.292908 Eh
Thermal correction to Enthalpy 0.293852 Eh
Thermal correction to Gibbs Free Energy 0.218299 Eh
Sum of electronic and zero-point Energies -1268.411513 Eh
Sum of electronic and thermal Energies -1268.389468 Eh
Sum of electronic and thermal Enthalpies -1268.388524 Eh
Sum of electronic and thermal Free Energies -1268.464077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8424 0.3101 -0.0787 2.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6445 -163.5528 -134.2158 1.2794 0.0656 -1.0841

JOB |

Energies

Energy Value Units
SCF Done: -1268.68237603 Eh

Energy Value Units
HF -1268.682376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8424 0.3101 -0.0787 2.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6445 -163.5528 -134.2158 1.2794 0.0656 -1.0841

JOB |

Energies

Energy Value Units
SCF Done: -1268.68237603 Eh

Energy Value Units
HF -1268.682376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8424 0.3101 -0.0787 2.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6445 -163.5528 -134.2158 1.2794 0.0656 -1.0841

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1268.76595267 Eh

Energy Value Units
HF -1268.7659527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7597 0.3113 -0.0749 2.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8985 -162.5045 -133.4147 1.2817 0.0892 -1.1211

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