GENERAL INFO

Title: Imidacloprid_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353093
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

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Energies

Energy Value Units
SCF Done: -1233.56874318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0829 15.3585 0.2225 15.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7775 -109.6679 -102.7456 17.9441 -7.4446 -0.4814

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Energies

Energy Value Units
SCF Done: -1233.56874318 Eh
Zero-point correction 0.201893 Eh
Thermal correction to Energy 0.216478 Eh
Thermal correction to Enthalpy 0.217422 Eh
Thermal correction to Gibbs Free Energy 0.157354 Eh
Sum of electronic and zero-point Energies -1233.366850 Eh
Sum of electronic and thermal Energies -1233.352265 Eh
Sum of electronic and thermal Enthalpies -1233.351321 Eh
Sum of electronic and thermal Free Energies -1233.411389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0830 15.3585 0.2225 15.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7775 -109.6679 -102.7456 17.9441 -7.4446 -0.4814

JOB |

Energies

Energy Value Units
SCF Done: -1233.56874318 Eh

Energy Value Units
HF -1233.5687432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0829 15.3585 0.2225 15.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7775 -109.6679 -102.7456 17.9441 -7.4446 -0.4814

JOB |

Energies

Energy Value Units
SCF Done: -1233.56874318 Eh

Energy Value Units
HF -1233.5687432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0829 15.3585 0.2225 15.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7775 -109.6679 -102.7456 17.9441 -7.4446 -0.4814

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1233.62685838 Eh

Energy Value Units
HF -1233.6268584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0656 15.0791 0.2301 15.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1114 -109.0603 -102.2177 17.7847 -7.4718 -0.4665

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