GENERAL INFO

Title: Nitenpyram_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353069
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: -1258.05990616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7046 13.1051 3.0886 13.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1896 -123.5783 -103.3698 32.6935 13.0845 -4.0697

JOB |

Energies

Energy Value Units
SCF Done: -1258.05990616 Eh
Zero-point correction 0.263251 Eh
Thermal correction to Energy 0.280607 Eh
Thermal correction to Enthalpy 0.281551 Eh
Thermal correction to Gibbs Free Energy 0.216884 Eh
Sum of electronic and zero-point Energies -1257.796656 Eh
Sum of electronic and thermal Energies -1257.779299 Eh
Sum of electronic and thermal Enthalpies -1257.778355 Eh
Sum of electronic and thermal Free Energies -1257.843023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7046 13.1051 3.0886 13.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1896 -123.5783 -103.3698 32.6935 13.0845 -4.0697

JOB |

Energies

Energy Value Units
SCF Done: -1258.05990616 Eh

Energy Value Units
HF -1258.0599062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7046 13.1051 3.0886 13.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1896 -123.5783 -103.3698 32.6935 13.0845 -4.0697

JOB |

Energies

Energy Value Units
SCF Done: -1258.05990616 Eh

Energy Value Units
HF -1258.0599062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7046 13.1051 3.0886 13.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1896 -123.5783 -103.3698 32.6935 13.0845 -4.0697

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.11822671 Eh

Energy Value Units
HF -1258.1182267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6726 12.9104 3.0858 13.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6899 -122.8259 -103.1420 32.0378 12.8343 -4.0994

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