GENERAL INFO

Title: fluindapyr_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424196
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: -1237.39301375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2934 4.6223 -2.9233 9.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9107 -137.0891 -133.8051 -16.2910 -0.7224 0.1757

JOB |

Energies

Energy Value Units
SCF Done: -1237.39301375 Eh
Zero-point correction 0.357607 Eh
Thermal correction to Energy 0.381196 Eh
Thermal correction to Enthalpy 0.382140 Eh
Thermal correction to Gibbs Free Energy 0.304468 Eh
Sum of electronic and zero-point Energies -1237.035406 Eh
Sum of electronic and thermal Energies -1237.011818 Eh
Sum of electronic and thermal Enthalpies -1237.010873 Eh
Sum of electronic and thermal Free Energies -1237.088546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2934 4.6223 -2.9233 9.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9107 -137.0891 -133.8051 -16.2910 -0.7224 0.1757

JOB |

Energies

Energy Value Units
SCF Done: -1237.39301375 Eh

Energy Value Units
HF -1237.3930137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2934 4.6223 -2.9233 9.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9107 -137.0891 -133.8051 -16.2910 -0.7224 0.1757

JOB |

Energies

Energy Value Units
SCF Done: -1237.39301375 Eh

Energy Value Units
HF -1237.3930137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2934 4.6223 -2.9233 9.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9107 -137.0891 -133.8051 -16.2910 -0.7224 0.1757

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1237.47161856 Eh

Energy Value Units
HF -1237.4716186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2402 4.5462 -2.8722 9.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4643 -137.0524 -133.6374 -15.8604 -0.6797 -0.0723

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