GENERAL INFO

Title: Indoxacarb_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346799
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2299.75248036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6723 4.2991 3.5427 6.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7235 -217.7922 -200.5792 -11.3119 14.7037 9.0234

JOB |

Energies

Energy Value Units
SCF Done: -2299.75248036 Eh
Zero-point correction 0.375896 Eh
Thermal correction to Energy 0.407772 Eh
Thermal correction to Enthalpy 0.408716 Eh
Thermal correction to Gibbs Free Energy 0.308935 Eh
Sum of electronic and zero-point Energies -2299.376584 Eh
Sum of electronic and thermal Energies -2299.344709 Eh
Sum of electronic and thermal Enthalpies -2299.343764 Eh
Sum of electronic and thermal Free Energies -2299.443546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6723 4.2991 3.5427 6.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7235 -217.7922 -200.5792 -11.3119 14.7037 9.0234

JOB |

Energies

Energy Value Units
SCF Done: -2299.75248036 Eh

Energy Value Units
HF -2299.7524804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6723 4.2991 3.5427 6.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7235 -217.7922 -200.5792 -11.3119 14.7037 9.0234

JOB |

Energies

Energy Value Units
SCF Done: -2299.75248036 Eh

Energy Value Units
HF -2299.7524804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6723 4.2991 3.5427 6.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7235 -217.7922 -200.5792 -11.3119 14.7037 9.0234

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.88442965 Eh

Energy Value Units
HF -2299.8844296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7920 4.2259 3.4944 6.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4379 -217.3816 -199.8823 -10.7396 14.5358 9.5386

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