GENERAL INFO

Title: Flonicamid_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348260
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -885.865233371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4067 -7.1188 -2.7149 7.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6341 -95.2678 -95.9561 25.2691 -3.6924 2.6134

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Energies

Energy Value Units
SCF Done: -885.865233371 Eh
Zero-point correction 0.146690 Eh
Thermal correction to Energy 0.160706 Eh
Thermal correction to Enthalpy 0.161650 Eh
Thermal correction to Gibbs Free Energy 0.103766 Eh
Sum of electronic and zero-point Energies -885.718543 Eh
Sum of electronic and thermal Energies -885.704527 Eh
Sum of electronic and thermal Enthalpies -885.703583 Eh
Sum of electronic and thermal Free Energies -885.761467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4067 -7.1188 -2.7149 7.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6342 -95.2678 -95.9561 25.2691 -3.6924 2.6134

JOB |

Energies

Energy Value Units
SCF Done: -885.865233371 Eh

Energy Value Units
HF -885.8652334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4067 -7.1188 -2.7149 7.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6341 -95.2678 -95.9561 25.2691 -3.6924 2.6134

JOB |

Energies

Energy Value Units
SCF Done: -885.865233371 Eh

Energy Value Units
HF -885.8652334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4067 -7.1188 -2.7149 7.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6341 -95.2678 -95.9561 25.2691 -3.6924 2.6134

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -885.924218548 Eh

Energy Value Units
HF -885.9242185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3932 -7.0517 -2.6559 7.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6613 -94.5396 -95.4343 25.1344 -3.6929 2.6143

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