GENERAL INFO

Title: fluindapyr_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249927
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20F3N3O
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: -1237.39180735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0994 -3.6661 2.6097 7.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4118 -131.9439 -154.9588 -11.7171 -5.2855 -0.2613

JOB |

Energies

Energy Value Units
SCF Done: -1237.39180735 Eh
Zero-point correction 0.357589 Eh
Thermal correction to Energy 0.381329 Eh
Thermal correction to Enthalpy 0.382274 Eh
Thermal correction to Gibbs Free Energy 0.302912 Eh
Sum of electronic and zero-point Energies -1237.034219 Eh
Sum of electronic and thermal Energies -1237.010478 Eh
Sum of electronic and thermal Enthalpies -1237.009534 Eh
Sum of electronic and thermal Free Energies -1237.088896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0994 -3.6661 2.6097 7.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4118 -131.9439 -154.9588 -11.7171 -5.2855 -0.2613

JOB |

Energies

Energy Value Units
SCF Done: -1237.39180735 Eh

Energy Value Units
HF -1237.3918074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0994 -3.6661 2.6097 7.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4118 -131.9439 -154.9588 -11.7171 -5.2855 -0.2613

JOB |

Energies

Energy Value Units
SCF Done: -1237.39180735 Eh

Energy Value Units
HF -1237.3918074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0994 -3.6661 2.6097 7.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4118 -131.9439 -154.9588 -11.7171 -5.2855 -0.2613

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1237.47046281 Eh

Energy Value Units
HF -1237.4704628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9246 -3.5331 2.6054 7.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3116 -131.8213 -154.2780 -11.6795 -5.1369 -0.2623

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