GENERAL INFO

Title: Nitenpyram_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353071
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: -1258.05827021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5840 9.6826 -2.1801 10.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3177 -121.1489 -108.3338 36.6298 -7.3565 1.8426

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Energies

Energy Value Units
SCF Done: -1258.05827021 Eh
Zero-point correction 0.262383 Eh
Thermal correction to Energy 0.280156 Eh
Thermal correction to Enthalpy 0.281100 Eh
Thermal correction to Gibbs Free Energy 0.214293 Eh
Sum of electronic and zero-point Energies -1257.795887 Eh
Sum of electronic and thermal Energies -1257.778115 Eh
Sum of electronic and thermal Enthalpies -1257.777170 Eh
Sum of electronic and thermal Free Energies -1257.843977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5840 9.6826 -2.1801 10.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3177 -121.1489 -108.3338 36.6298 -7.3565 1.8426

JOB |

Energies

Energy Value Units
SCF Done: -1258.05827021 Eh

Energy Value Units
HF -1258.0582702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5840 9.6826 -2.1801 10.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3177 -121.1489 -108.3338 36.6298 -7.3565 1.8426

JOB |

Energies

Energy Value Units
SCF Done: -1258.05827021 Eh

Energy Value Units
HF -1258.0582702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5840 9.6826 -2.1801 10.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3177 -121.1489 -108.3338 36.6298 -7.3565 1.8426

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.11696196 Eh

Energy Value Units
HF -1258.116962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5255 9.5545 -2.1701 10.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3928 -120.6297 -107.9860 35.7945 -7.3050 1.8022

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