GENERAL INFO

Title: Flonicamid_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348257
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: -885.867611156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8204 2.1522 -7.8690 8.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5880 -99.8131 -91.4501 8.8195 23.1791 1.0655

JOB |

Energies

Energy Value Units
SCF Done: -885.867611156 Eh
Zero-point correction 0.146512 Eh
Thermal correction to Energy 0.160561 Eh
Thermal correction to Enthalpy 0.161505 Eh
Thermal correction to Gibbs Free Energy 0.103426 Eh
Sum of electronic and zero-point Energies -885.721099 Eh
Sum of electronic and thermal Energies -885.707050 Eh
Sum of electronic and thermal Enthalpies -885.706106 Eh
Sum of electronic and thermal Free Energies -885.764185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8204 2.1522 -7.8690 8.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5880 -99.8131 -91.4501 8.8195 23.1791 1.0655

JOB |

Energies

Energy Value Units
SCF Done: -885.867611156 Eh

Energy Value Units
HF -885.8676112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8204 2.1522 -7.8690 8.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5880 -99.8131 -91.4501 8.8195 23.1791 1.0655

JOB |

Energies

Energy Value Units
SCF Done: -885.867611156 Eh

Energy Value Units
HF -885.8676112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8204 2.1522 -7.8690 8.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5880 -99.8131 -91.4501 8.8195 23.1791 1.0655

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -885.926356994 Eh

Energy Value Units
HF -885.926357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8427 2.0558 -7.8548 8.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5795 -99.1222 -90.9088 8.6810 23.1248 1.0745

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