GENERAL INFO

Title: Nitenpyram_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353070
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: -1258.05872323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1370 -13.9461 -4.5129 15.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2836 -149.9415 -104.3425 27.4960 -13.0848 1.7651

JOB |

Energies

Energy Value Units
SCF Done: -1258.05872323 Eh
Zero-point correction 0.262536 Eh
Thermal correction to Energy 0.280238 Eh
Thermal correction to Enthalpy 0.281182 Eh
Thermal correction to Gibbs Free Energy 0.214700 Eh
Sum of electronic and zero-point Energies -1257.796187 Eh
Sum of electronic and thermal Energies -1257.778486 Eh
Sum of electronic and thermal Enthalpies -1257.777541 Eh
Sum of electronic and thermal Free Energies -1257.844023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1370 -13.9461 -4.5129 15.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2836 -149.9415 -104.3425 27.4960 -13.0848 1.7651

JOB |

Energies

Energy Value Units
SCF Done: -1258.05872323 Eh

Energy Value Units
HF -1258.0587232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1370 -13.9460 -4.5129 15.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2836 -149.9415 -104.3425 27.4960 -13.0848 1.7651

JOB |

Energies

Energy Value Units
SCF Done: -1258.05872323 Eh

Energy Value Units
HF -1258.0587232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1370 -13.9460 -4.5129 15.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2836 -149.9415 -104.3425 27.4960 -13.0848 1.7651

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.11706072 Eh

Energy Value Units
HF -1258.1170607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1008 -13.7521 -4.3958 15.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7998 -148.7477 -104.0554 27.0021 -12.9039 1.8446

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