GENERAL INFO

Title: ethalfluralin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378813
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: -1268.68043106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6663 0.4011 -0.7776 3.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4732 -156.7433 -137.7357 4.1527 -0.0885 -10.5371

JOB |

Energies

Energy Value Units
SCF Done: -1268.68043106 Eh
Zero-point correction 0.270811 Eh
Thermal correction to Energy 0.292753 Eh
Thermal correction to Enthalpy 0.293697 Eh
Thermal correction to Gibbs Free Energy 0.218270 Eh
Sum of electronic and zero-point Energies -1268.409620 Eh
Sum of electronic and thermal Energies -1268.387678 Eh
Sum of electronic and thermal Enthalpies -1268.386734 Eh
Sum of electronic and thermal Free Energies -1268.462161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6663 0.4011 -0.7776 3.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4732 -156.7433 -137.7357 4.1527 -0.0885 -10.5371

JOB |

Energies

Energy Value Units
SCF Done: -1268.68043106 Eh

Energy Value Units
HF -1268.6804311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6663 0.4011 -0.7776 3.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4732 -156.7433 -137.7357 4.1527 -0.0885 -10.5371

JOB |

Energies

Energy Value Units
SCF Done: -1268.68043106 Eh

Energy Value Units
HF -1268.6804311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6663 0.4011 -0.7776 3.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4732 -156.7433 -137.7357 4.1527 -0.0885 -10.5371

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1268.76407783 Eh

Energy Value Units
HF -1268.7640778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5937 0.3915 -0.7764 3.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6714 -155.8009 -136.9388 4.0987 -0.0210 -10.4044

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