GENERAL INFO

Title: Imidacloprid_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353090
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1233.57001500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2852 16.5742 -0.0133 16.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3002 -110.4177 -102.6711 -18.6867 7.7198 -0.5305

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Energies

Energy Value Units
SCF Done: -1233.57001500 Eh
Zero-point correction 0.201936 Eh
Thermal correction to Energy 0.216504 Eh
Thermal correction to Enthalpy 0.217448 Eh
Thermal correction to Gibbs Free Energy 0.157161 Eh
Sum of electronic and zero-point Energies -1233.368079 Eh
Sum of electronic and thermal Energies -1233.353511 Eh
Sum of electronic and thermal Enthalpies -1233.352567 Eh
Sum of electronic and thermal Free Energies -1233.412854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2852 16.5742 -0.0133 16.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3002 -110.4177 -102.6711 -18.6867 7.7198 -0.5305

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Energies

Energy Value Units
SCF Done: -1233.57001500 Eh

Energy Value Units
HF -1233.570015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2852 16.5742 -0.0133 16.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3002 -110.4177 -102.6711 -18.6867 7.7198 -0.5305

JOB |

Energies

Energy Value Units
SCF Done: -1233.57001500 Eh

Energy Value Units
HF -1233.570015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2852 16.5742 -0.0133 16.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3002 -110.4177 -102.6711 -18.6867 7.7198 -0.5305

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1233.62774404 Eh

Energy Value Units
HF -1233.627744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2652 16.3133 0.0026 16.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6736 -109.8035 -102.1181 -18.5178 7.7380 -0.5297

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