GENERAL INFO

Title: Imidacloprid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353095
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10ClN5O2
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: -1233.56968083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5123 10.1191 -0.0693 10.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4964 -105.3191 -102.5387 -34.5080 6.3456 0.5463

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Energies

Energy Value Units
SCF Done: -1233.56968083 Eh
Zero-point correction 0.201898 Eh
Thermal correction to Energy 0.216493 Eh
Thermal correction to Enthalpy 0.217437 Eh
Thermal correction to Gibbs Free Energy 0.157261 Eh
Sum of electronic and zero-point Energies -1233.367782 Eh
Sum of electronic and thermal Energies -1233.353188 Eh
Sum of electronic and thermal Enthalpies -1233.352244 Eh
Sum of electronic and thermal Free Energies -1233.412420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5123 10.1191 -0.0693 10.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4964 -105.3192 -102.5387 -34.5080 6.3456 0.5463

JOB |

Energies

Energy Value Units
SCF Done: -1233.56968083 Eh

Energy Value Units
HF -1233.5696808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5123 10.1191 -0.0693 10.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4964 -105.3191 -102.5387 -34.5080 6.3456 0.5463

JOB |

Energies

Energy Value Units
SCF Done: -1233.56968083 Eh

Energy Value Units
HF -1233.5696808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5123 10.1191 -0.0693 10.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4964 -105.3191 -102.5387 -34.5080 6.3456 0.5463

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1233.62775380 Eh

Energy Value Units
HF -1233.6277538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4769 9.9908 -0.0527 10.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3343 -104.8580 -102.0211 -33.8375 6.3815 0.4936

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