GENERAL INFO

Title: Indoxacarb_CONF228_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346801
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: -2299.75108344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5363 -0.0365 2.8175 9.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4638 -237.6239 -195.5014 -1.9457 7.5021 -18.1008

JOB |

Energies

Energy Value Units
SCF Done: -2299.75108344 Eh
Zero-point correction 0.376304 Eh
Thermal correction to Energy 0.408116 Eh
Thermal correction to Enthalpy 0.409060 Eh
Thermal correction to Gibbs Free Energy 0.308983 Eh
Sum of electronic and zero-point Energies -2299.374779 Eh
Sum of electronic and thermal Energies -2299.342967 Eh
Sum of electronic and thermal Enthalpies -2299.342023 Eh
Sum of electronic and thermal Free Energies -2299.442101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5363 -0.0365 2.8175 9.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4638 -237.6239 -195.5014 -1.9457 7.5021 -18.1008

JOB |

Energies

Energy Value Units
SCF Done: -2299.75108344 Eh

Energy Value Units
HF -2299.7510834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5363 -0.0365 2.8175 9.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4638 -237.6239 -195.5014 -1.9457 7.5021 -18.1008

JOB |

Energies

Energy Value Units
SCF Done: -2299.75108344 Eh

Energy Value Units
HF -2299.7510834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5363 -0.0365 2.8175 9.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4638 -237.6239 -195.5014 -1.9457 7.5021 -18.1008

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.88324296 Eh

Energy Value Units
HF -2299.883243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3741 0.0068 2.6553 9.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8263 -237.0204 -194.9324 -1.8922 7.3793 -17.9344

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