GENERAL INFO

Title: fluindapyr_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249923
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: -1237.39133769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6609 4.8184 -2.8862 7.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0065 -151.6701 -142.7253 8.5433 14.8958 -5.1505

JOB |

Energies

Energy Value Units
SCF Done: -1237.39133769 Eh
Zero-point correction 0.357934 Eh
Thermal correction to Energy 0.381531 Eh
Thermal correction to Enthalpy 0.382475 Eh
Thermal correction to Gibbs Free Energy 0.303743 Eh
Sum of electronic and zero-point Energies -1237.033403 Eh
Sum of electronic and thermal Energies -1237.009806 Eh
Sum of electronic and thermal Enthalpies -1237.008862 Eh
Sum of electronic and thermal Free Energies -1237.087594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6609 4.8184 -2.8862 7.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0065 -151.6701 -142.7254 8.5433 14.8958 -5.1505

JOB |

Energies

Energy Value Units
SCF Done: -1237.39133769 Eh

Energy Value Units
HF -1237.3913377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6609 4.8184 -2.8862 7.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0065 -151.6701 -142.7253 8.5433 14.8958 -5.1505

JOB |

Energies

Energy Value Units
SCF Done: -1237.39133769 Eh

Energy Value Units
HF -1237.3913377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6609 4.8184 -2.8862 7.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0065 -151.6701 -142.7253 8.5433 14.8958 -5.1505

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1237.46999249 Eh

Energy Value Units
HF -1237.4699925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4667 4.7874 -2.7861 7.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9888 -151.2938 -142.2842 8.2865 14.7144 -5.1465

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