GENERAL INFO

Title: Nitenpyram_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353067
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15ClN4O2
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: -1258.05890450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3220 -16.3286 3.3823 16.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3098 -145.7185 -109.3691 28.8792 18.1909 -3.6292

JOB |

Energies

Energy Value Units
SCF Done: -1258.05890450 Eh
Zero-point correction 0.262711 Eh
Thermal correction to Energy 0.280358 Eh
Thermal correction to Enthalpy 0.281302 Eh
Thermal correction to Gibbs Free Energy 0.215549 Eh
Sum of electronic and zero-point Energies -1257.796193 Eh
Sum of electronic and thermal Energies -1257.778547 Eh
Sum of electronic and thermal Enthalpies -1257.777603 Eh
Sum of electronic and thermal Free Energies -1257.843355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3220 -16.3286 3.3823 16.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3097 -145.7184 -109.3691 28.8792 18.1909 -3.6292

JOB |

Energies

Energy Value Units
SCF Done: -1258.05890450 Eh

Energy Value Units
HF -1258.0589045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3220 -16.3286 3.3823 16.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3098 -145.7185 -109.3691 28.8792 18.1909 -3.6292

JOB |

Energies

Energy Value Units
SCF Done: -1258.05890450 Eh

Energy Value Units
HF -1258.0589045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3220 -16.3286 3.3823 16.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3098 -145.7185 -109.3691 28.8792 18.1909 -3.6292

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.11743754 Eh

Energy Value Units
HF -1258.1174375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3431 -16.1020 3.2783 16.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7482 -144.5810 -108.9668 28.3909 17.9041 -3.5419

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