GENERAL INFO

Title: ethalfluralin_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378815
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: -1268.67976495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6678 1.1457 0.3729 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4088 -159.0741 -135.7607 -0.9530 0.8495 -8.1282

JOB |

Energies

Energy Value Units
SCF Done: -1268.67976495 Eh
Zero-point correction 0.270026 Eh
Thermal correction to Energy 0.292201 Eh
Thermal correction to Enthalpy 0.293146 Eh
Thermal correction to Gibbs Free Energy 0.217377 Eh
Sum of electronic and zero-point Energies -1268.409739 Eh
Sum of electronic and thermal Energies -1268.387564 Eh
Sum of electronic and thermal Enthalpies -1268.386619 Eh
Sum of electronic and thermal Free Energies -1268.462388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6678 1.1457 0.3729 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4088 -159.0741 -135.7607 -0.9530 0.8495 -8.1282

JOB |

Energies

Energy Value Units
SCF Done: -1268.67976495 Eh

Energy Value Units
HF -1268.679765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6678 1.1457 0.3729 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4088 -159.0741 -135.7607 -0.9530 0.8495 -8.1282

JOB |

Energies

Energy Value Units
SCF Done: -1268.67976495 Eh

Energy Value Units
HF -1268.679765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6678 1.1457 0.3729 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4088 -159.0741 -135.7607 -0.9530 0.8495 -8.1282

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1268.76341740 Eh

Energy Value Units
HF -1268.7634174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5935 1.1551 0.3584 2.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5875 -158.1094 -134.9717 -0.9909 0.7952 -8.0275

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