GENERAL INFO

Title: fluindapyr_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249929
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: -1237.39102097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8451 -3.8337 3.0603 7.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3147 -132.2440 -155.5133 -13.1278 -6.5475 -0.1487

JOB |

Energies

Energy Value Units
SCF Done: -1237.39102097 Eh
Zero-point correction 0.357608 Eh
Thermal correction to Energy 0.381371 Eh
Thermal correction to Enthalpy 0.382315 Eh
Thermal correction to Gibbs Free Energy 0.303057 Eh
Sum of electronic and zero-point Energies -1237.033412 Eh
Sum of electronic and thermal Energies -1237.009650 Eh
Sum of electronic and thermal Enthalpies -1237.008706 Eh
Sum of electronic and thermal Free Energies -1237.087964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8451 -3.8337 3.0603 7.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3147 -132.2440 -155.5133 -13.1277 -6.5475 -0.1487

JOB |

Energies

Energy Value Units
SCF Done: -1237.39102097 Eh

Energy Value Units
HF -1237.391021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8451 -3.8337 3.0603 7.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3147 -132.2440 -155.5133 -13.1278 -6.5475 -0.1487

JOB |

Energies

Energy Value Units
SCF Done: -1237.39102097 Eh

Energy Value Units
HF -1237.391021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8451 -3.8337 3.0603 7.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3147 -132.2440 -155.5133 -13.1278 -6.5475 -0.1487

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1237.46960432 Eh

Energy Value Units
HF -1237.4696043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6690 -3.7060 3.0590 7.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1472 -132.0620 -154.8977 -13.0489 -6.4310 -0.1595

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