GENERAL INFO

Title: Nitenpyram_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353066
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: -1258.05912006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3238 -16.9311 0.3012 18.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9584 -148.9060 -103.0854 -16.2061 -1.8441 0.2364

JOB |

Energies

Energy Value Units
SCF Done: -1258.05912006 Eh
Zero-point correction 0.262392 Eh
Thermal correction to Energy 0.280094 Eh
Thermal correction to Enthalpy 0.281038 Eh
Thermal correction to Gibbs Free Energy 0.214837 Eh
Sum of electronic and zero-point Energies -1257.796728 Eh
Sum of electronic and thermal Energies -1257.779026 Eh
Sum of electronic and thermal Enthalpies -1257.778082 Eh
Sum of electronic and thermal Free Energies -1257.844283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3238 -16.9311 0.3012 18.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9584 -148.9060 -103.0854 -16.2061 -1.8441 0.2364

JOB |

Energies

Energy Value Units
SCF Done: -1258.05912006 Eh

Energy Value Units
HF -1258.0591201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3238 -16.9311 0.3012 18.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9584 -148.9060 -103.0854 -16.2061 -1.8441 0.2364

JOB |

Energies

Energy Value Units
SCF Done: -1258.05912006 Eh

Energy Value Units
HF -1258.0591201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3238 -16.9311 0.3012 18.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9584 -148.9060 -103.0854 -16.2061 -1.8441 0.2364

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.11746904 Eh

Energy Value Units
HF -1258.117469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2337 -16.6607 0.2954 18.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2221 -147.7491 -102.8633 -16.0130 -1.6319 0.3594

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