GENERAL INFO

Title: Imidacloprid_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353092
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: -1233.56874325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0843 15.3551 0.2177 15.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7658 -109.6649 -102.7500 17.9355 -7.4552 -0.4834

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Energies

Energy Value Units
SCF Done: -1233.56874325 Eh
Zero-point correction 0.201892 Eh
Thermal correction to Energy 0.216477 Eh
Thermal correction to Enthalpy 0.217422 Eh
Thermal correction to Gibbs Free Energy 0.157358 Eh
Sum of electronic and zero-point Energies -1233.366851 Eh
Sum of electronic and thermal Energies -1233.352266 Eh
Sum of electronic and thermal Enthalpies -1233.351322 Eh
Sum of electronic and thermal Free Energies -1233.411386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0843 15.3551 0.2177 15.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7658 -109.6649 -102.7500 17.9355 -7.4552 -0.4834

JOB |

Energies

Energy Value Units
SCF Done: -1233.56874325 Eh

Energy Value Units
HF -1233.5687433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0843 15.3551 0.2177 15.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7657 -109.6649 -102.7500 17.9355 -7.4552 -0.4834

JOB |

Energies

Energy Value Units
SCF Done: -1233.56874325 Eh

Energy Value Units
HF -1233.5687433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0843 15.3551 0.2177 15.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7657 -109.6649 -102.7500 17.9355 -7.4552 -0.4834

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1233.62685924 Eh

Energy Value Units
HF -1233.6268592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0670 15.0758 0.2254 15.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1002 -109.0573 -102.2216 17.7759 -7.4821 -0.4685

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