GENERAL INFO

Title: Imidacloprid_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353087
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

JOB |

Energies

Energy Value Units
SCF Done: -1233.56993273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9861 -14.7200 2.2115 14.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0923 -113.8300 -100.1737 27.8374 19.6997 -1.7260

JOB |

Energies

Energy Value Units
SCF Done: -1233.56993273 Eh
Zero-point correction 0.201772 Eh
Thermal correction to Energy 0.216391 Eh
Thermal correction to Enthalpy 0.217335 Eh
Thermal correction to Gibbs Free Energy 0.157148 Eh
Sum of electronic and zero-point Energies -1233.368161 Eh
Sum of electronic and thermal Energies -1233.353542 Eh
Sum of electronic and thermal Enthalpies -1233.352598 Eh
Sum of electronic and thermal Free Energies -1233.412785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9861 -14.7200 2.2115 14.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0923 -113.8300 -100.1737 27.8374 19.6997 -1.7260

JOB |

Energies

Energy Value Units
SCF Done: -1233.56993273 Eh

Energy Value Units
HF -1233.5699327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9861 -14.7200 2.2115 14.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0923 -113.8300 -100.1737 27.8374 19.6997 -1.7260

JOB |

Energies

Energy Value Units
SCF Done: -1233.56993273 Eh

Energy Value Units
HF -1233.5699327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9861 -14.7200 2.2115 14.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0923 -113.8300 -100.1737 27.8374 19.6997 -1.7260

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1233.62773868 Eh

Energy Value Units
HF -1233.6277387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9595 -14.5154 2.1527 14.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4908 -113.1344 -99.7194 27.4574 19.4117 -1.6780

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