GENERAL INFO

Title: Flonicamid_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348258
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H6F3N3O
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: -885.867347497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4424 -0.4657 -7.6883 8.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3195 -98.7185 -91.3825 -18.3092 -17.3844 5.7161

JOB |

Energies

Energy Value Units
SCF Done: -885.867347497 Eh
Zero-point correction 0.146589 Eh
Thermal correction to Energy 0.160634 Eh
Thermal correction to Enthalpy 0.161578 Eh
Thermal correction to Gibbs Free Energy 0.103821 Eh
Sum of electronic and zero-point Energies -885.720759 Eh
Sum of electronic and thermal Energies -885.706713 Eh
Sum of electronic and thermal Enthalpies -885.705769 Eh
Sum of electronic and thermal Free Energies -885.763527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4424 -0.4657 -7.6883 8.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3195 -98.7185 -91.3825 -18.3092 -17.3844 5.7161

JOB |

Energies

Energy Value Units
SCF Done: -885.867347497 Eh

Energy Value Units
HF -885.8673475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4424 -0.4657 -7.6883 8.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3195 -98.7185 -91.3825 -18.3092 -17.3844 5.7161

JOB |

Energies

Energy Value Units
SCF Done: -885.867347497 Eh

Energy Value Units
HF -885.8673475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4424 -0.4657 -7.6883 8.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3195 -98.7185 -91.3825 -18.3092 -17.3844 5.7161

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -885.926061572 Eh

Energy Value Units
HF -885.9260616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3990 -0.4569 -7.6668 8.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2082 -98.0302 -90.8284 -18.1273 -17.3456 5.7227

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