GENERAL INFO

Title: Indoxacarb_CONF228_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346807
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: -2299.75567923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0043 -0.2666 2.5463 9.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5834 -233.7232 -198.4264 -1.9427 7.0130 -19.1862

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Energies

Energy Value Units
SCF Done: -2299.75567923 Eh
Zero-point correction 0.375850 Eh
Thermal correction to Energy 0.407767 Eh
Thermal correction to Enthalpy 0.408711 Eh
Thermal correction to Gibbs Free Energy 0.307677 Eh
Sum of electronic and zero-point Energies -2299.379829 Eh
Sum of electronic and thermal Energies -2299.347912 Eh
Sum of electronic and thermal Enthalpies -2299.346968 Eh
Sum of electronic and thermal Free Energies -2299.448003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0043 -0.2666 2.5463 9.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5834 -233.7232 -198.4264 -1.9427 7.0130 -19.1862

JOB |

Energies

Energy Value Units
SCF Done: -2299.75567923 Eh

Energy Value Units
HF -2299.7556792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0043 -0.2666 2.5463 9.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5834 -233.7232 -198.4264 -1.9427 7.0130 -19.1862

JOB |

Energies

Energy Value Units
SCF Done: -2299.75567923 Eh

Energy Value Units
HF -2299.7556792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0043 -0.2666 2.5463 9.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5834 -233.7232 -198.4264 -1.9427 7.0130 -19.1862

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.88844756 Eh

Energy Value Units
HF -2299.8884476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8447 -0.1987 2.3826 9.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9024 -233.0741 -197.8685 -1.9350 6.8792 -18.9232

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