GENERAL INFO

Title: Nitenpyram_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353073
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: -1258.05816464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3219 -11.7736 -3.6051 13.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3563 -146.3203 -105.6388 27.1095 -11.4431 1.2557

JOB |

Energies

Energy Value Units
SCF Done: -1258.05816464 Eh
Zero-point correction 0.262333 Eh
Thermal correction to Energy 0.280072 Eh
Thermal correction to Enthalpy 0.281016 Eh
Thermal correction to Gibbs Free Energy 0.214239 Eh
Sum of electronic and zero-point Energies -1257.795831 Eh
Sum of electronic and thermal Energies -1257.778093 Eh
Sum of electronic and thermal Enthalpies -1257.777148 Eh
Sum of electronic and thermal Free Energies -1257.843926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3219 -11.7736 -3.6051 13.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3562 -146.3203 -105.6388 27.1095 -11.4431 1.2557

JOB |

Energies

Energy Value Units
SCF Done: -1258.05816464 Eh

Energy Value Units
HF -1258.0581646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3219 -11.7736 -3.6051 13.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3562 -146.3203 -105.6388 27.1095 -11.4431 1.2557

JOB |

Energies

Energy Value Units
SCF Done: -1258.05816464 Eh

Energy Value Units
HF -1258.0581646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3219 -11.7736 -3.6051 13.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3562 -146.3203 -105.6388 27.1095 -11.4431 1.2557

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.11695342 Eh

Energy Value Units
HF -1258.1169534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2643 -11.5860 -3.4884 13.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9051 -145.1027 -105.3421 26.5536 -11.2732 1.3512

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