GENERAL INFO

Title: fluindapyr_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249922
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: -1237.39050683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2875 4.4516 2.8410 8.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1257 -136.5393 -141.2029 11.3955 4.4963 5.1274

JOB |

Energies

Energy Value Units
SCF Done: -1237.39050683 Eh
Zero-point correction 0.357520 Eh
Thermal correction to Energy 0.381330 Eh
Thermal correction to Enthalpy 0.382274 Eh
Thermal correction to Gibbs Free Energy 0.302052 Eh
Sum of electronic and zero-point Energies -1237.032987 Eh
Sum of electronic and thermal Energies -1237.009177 Eh
Sum of electronic and thermal Enthalpies -1237.008233 Eh
Sum of electronic and thermal Free Energies -1237.088455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2875 4.4516 2.8410 8.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1257 -136.5393 -141.2029 11.3955 4.4963 5.1274

JOB |

Energies

Energy Value Units
SCF Done: -1237.39050683 Eh

Energy Value Units
HF -1237.3905068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2875 4.4516 2.8410 8.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1257 -136.5393 -141.2029 11.3955 4.4963 5.1274

JOB |

Energies

Energy Value Units
SCF Done: -1237.39050683 Eh

Energy Value Units
HF -1237.3905068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2875 4.4516 2.8410 8.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1257 -136.5393 -141.2029 11.3955 4.4963 5.1274

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1237.46904735 Eh

Energy Value Units
HF -1237.4690474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2563 4.4306 2.7062 8.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8257 -136.3012 -140.9902 11.3373 4.1742 5.1515

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