GENERAL INFO

Title: Acetamiprid_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353188
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11ClN4
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: -1067.11296754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1699 -8.8290 -1.8460 9.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2740 -101.3302 -91.8299 -38.7212 -8.3390 -2.1159

JOB |

Energies

Energy Value Units
SCF Done: -1067.11296754 Eh
Zero-point correction 0.201164 Eh
Thermal correction to Energy 0.215772 Eh
Thermal correction to Enthalpy 0.216716 Eh
Thermal correction to Gibbs Free Energy 0.157482 Eh
Sum of electronic and zero-point Energies -1066.911804 Eh
Sum of electronic and thermal Energies -1066.897196 Eh
Sum of electronic and thermal Enthalpies -1066.896252 Eh
Sum of electronic and thermal Free Energies -1066.955485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1699 -8.8290 -1.8460 9.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2740 -101.3302 -91.8299 -38.7212 -8.3390 -2.1159

JOB |

Energies

Energy Value Units
SCF Done: -1067.11296754 Eh

Energy Value Units
HF -1067.1129675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1699 -8.8290 -1.8461 9.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2740 -101.3302 -91.8299 -38.7212 -8.3390 -2.1159

JOB |

Energies

Energy Value Units
SCF Done: -1067.11296754 Eh

Energy Value Units
HF -1067.1129675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1699 -8.8290 -1.8461 9.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2740 -101.3302 -91.8299 -38.7212 -8.3390 -2.1159

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.15986462 Eh

Energy Value Units
HF -1067.1598646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3180 -8.8356 -1.7757 9.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7738 -101.2237 -91.5353 -38.5185 -8.2166 -2.0309

Report data Creative Commons License
This HTML file Creative Commons License