GENERAL INFO

Title: fluindapyr_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424195
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: -1237.39334292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3663 -3.8396 2.3314 7.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5156 -150.8039 -147.5523 13.1714 10.9177 -1.4326

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Energies

Energy Value Units
SCF Done: -1237.39334292 Eh
Zero-point correction 0.358474 Eh
Thermal correction to Energy 0.382015 Eh
Thermal correction to Enthalpy 0.382959 Eh
Thermal correction to Gibbs Free Energy 0.304635 Eh
Sum of electronic and zero-point Energies -1237.034869 Eh
Sum of electronic and thermal Energies -1237.011328 Eh
Sum of electronic and thermal Enthalpies -1237.010384 Eh
Sum of electronic and thermal Free Energies -1237.088708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3663 -3.8396 2.3314 7.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5156 -150.8039 -147.5523 13.1714 10.9177 -1.4326

JOB |

Energies

Energy Value Units
SCF Done: -1237.39334292 Eh

Energy Value Units
HF -1237.3933429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3663 -3.8396 2.3314 7.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5157 -150.8039 -147.5523 13.1715 10.9177 -1.4326

JOB |

Energies

Energy Value Units
SCF Done: -1237.39334292 Eh

Energy Value Units
HF -1237.3933429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3663 -3.8396 2.3314 7.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5157 -150.8039 -147.5523 13.1715 10.9177 -1.4326

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1237.47212285 Eh

Energy Value Units
HF -1237.4721229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1632 -3.8540 2.2531 7.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5326 -150.5564 -146.9718 12.8718 10.7401 -1.4303

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