GENERAL INFO

Title: Flonicamid_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348256
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: -885.867671412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5453 -7.7656 -3.6016 8.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8299 -94.3053 -95.5713 27.6052 -1.0978 3.1035

JOB |

Energies

Energy Value Units
SCF Done: -885.867671412 Eh
Zero-point correction 0.146423 Eh
Thermal correction to Energy 0.160523 Eh
Thermal correction to Enthalpy 0.161467 Eh
Thermal correction to Gibbs Free Energy 0.103181 Eh
Sum of electronic and zero-point Energies -885.721249 Eh
Sum of electronic and thermal Energies -885.707149 Eh
Sum of electronic and thermal Enthalpies -885.706204 Eh
Sum of electronic and thermal Free Energies -885.764490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5453 -7.7656 -3.6016 8.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8299 -94.3053 -95.5713 27.6052 -1.0978 3.1035

JOB |

Energies

Energy Value Units
SCF Done: -885.867671412 Eh

Energy Value Units
HF -885.8676714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5453 -7.7656 -3.6016 8.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8299 -94.3053 -95.5713 27.6052 -1.0978 3.1035

JOB |

Energies

Energy Value Units
SCF Done: -885.867671412 Eh

Energy Value Units
HF -885.8676714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5453 -7.7657 -3.6016 8.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8299 -94.3053 -95.5713 27.6052 -1.0978 3.1035

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -885.926427182 Eh

Energy Value Units
HF -885.9264272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5312 -7.7106 -3.5535 8.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8333 -93.5931 -95.0367 27.4787 -1.0903 3.1027

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