GENERAL INFO

Title: fluindapyr_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424197
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: -1237.39255588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6698 0.8575 -4.4671 8.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6885 -142.6458 -135.5443 -3.1814 5.6700 -1.9033

JOB |

Energies

Energy Value Units
SCF Done: -1237.39255588 Eh
Zero-point correction 0.357609 Eh
Thermal correction to Energy 0.381268 Eh
Thermal correction to Enthalpy 0.382212 Eh
Thermal correction to Gibbs Free Energy 0.303074 Eh
Sum of electronic and zero-point Energies -1237.034947 Eh
Sum of electronic and thermal Energies -1237.011288 Eh
Sum of electronic and thermal Enthalpies -1237.010344 Eh
Sum of electronic and thermal Free Energies -1237.089482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6698 0.8575 -4.4671 8.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6885 -142.6458 -135.5443 -3.1814 5.6700 -1.9033

JOB |

Energies

Energy Value Units
SCF Done: -1237.39255588 Eh

Energy Value Units
HF -1237.3925559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6698 0.8575 -4.4671 8.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6885 -142.6458 -135.5443 -3.1814 5.6700 -1.9033

JOB |

Energies

Energy Value Units
SCF Done: -1237.39255588 Eh

Energy Value Units
HF -1237.3925559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6698 0.8575 -4.4671 8.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6885 -142.6458 -135.5443 -3.1814 5.6700 -1.9033

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1237.47103726 Eh

Energy Value Units
HF -1237.4710373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6382 0.9438 -4.3745 8.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4383 -142.4615 -135.2453 -3.4000 5.5208 -1.9689

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