GENERAL INFO

Title: Nitenpyram_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353074
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1258.05827020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5827 9.6835 -2.1786 10.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3194 -121.1525 -108.3331 36.6356 -7.3597 1.8361

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Energies

Energy Value Units
SCF Done: -1258.05827020 Eh
Zero-point correction 0.262376 Eh
Thermal correction to Energy 0.280154 Eh
Thermal correction to Enthalpy 0.281098 Eh
Thermal correction to Gibbs Free Energy 0.214161 Eh
Sum of electronic and zero-point Energies -1257.795895 Eh
Sum of electronic and thermal Energies -1257.778116 Eh
Sum of electronic and thermal Enthalpies -1257.777172 Eh
Sum of electronic and thermal Free Energies -1257.844110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5827 9.6835 -2.1786 10.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3193 -121.1525 -108.3331 36.6356 -7.3597 1.8361

JOB |

Energies

Energy Value Units
SCF Done: -1258.05827020 Eh

Energy Value Units
HF -1258.0582702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5827 9.6835 -2.1786 10.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3194 -121.1525 -108.3331 36.6356 -7.3597 1.8361

JOB |

Energies

Energy Value Units
SCF Done: -1258.05827020 Eh

Energy Value Units
HF -1258.0582702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5827 9.6835 -2.1786 10.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3194 -121.1525 -108.3331 36.6356 -7.3597 1.8361

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.11696239 Eh

Energy Value Units
HF -1258.1169624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5242 9.5554 -2.1686 10.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3943 -120.6333 -107.9854 35.8002 -7.3082 1.7959

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