GENERAL INFO

Title: Indoxacarb_CONF276_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346805
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H17ClF3N3O7
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: -2299.75449583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8964 -0.1818 -1.7103 9.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7261 -225.6562 -199.2175 11.9635 -2.8502 -22.3709

JOB |

Energies

Energy Value Units
SCF Done: -2299.75449583 Eh
Zero-point correction 0.375673 Eh
Thermal correction to Energy 0.407647 Eh
Thermal correction to Enthalpy 0.408591 Eh
Thermal correction to Gibbs Free Energy 0.307285 Eh
Sum of electronic and zero-point Energies -2299.378823 Eh
Sum of electronic and thermal Energies -2299.346849 Eh
Sum of electronic and thermal Enthalpies -2299.345905 Eh
Sum of electronic and thermal Free Energies -2299.447210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8964 -0.1818 -1.7103 9.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7261 -225.6562 -199.2175 11.9635 -2.8502 -22.3709

JOB |

Energies

Energy Value Units
SCF Done: -2299.75449583 Eh

Energy Value Units
HF -2299.7544958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8964 -0.1818 -1.7103 9.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7261 -225.6562 -199.2175 11.9635 -2.8502 -22.3709

JOB |

Energies

Energy Value Units
SCF Done: -2299.75449583 Eh

Energy Value Units
HF -2299.7544958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8964 -0.1818 -1.7103 9.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7261 -225.6562 -199.2175 11.9635 -2.8502 -22.3709

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.88720502 Eh

Energy Value Units
HF -2299.887205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7455 -0.2049 -1.6609 8.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0664 -225.5645 -198.1796 11.9113 -2.3112 -21.7112

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