GENERAL INFO

Title: Indoxacarb_CONF235_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346800
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: -2299.75104337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0791 -0.0657 2.7404 10.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2803 -231.7950 -197.5976 -11.4141 3.2435 -18.6970

JOB |

Energies

Energy Value Units
SCF Done: -2299.75104337 Eh
Zero-point correction 0.376214 Eh
Thermal correction to Energy 0.408098 Eh
Thermal correction to Enthalpy 0.409042 Eh
Thermal correction to Gibbs Free Energy 0.308429 Eh
Sum of electronic and zero-point Energies -2299.374829 Eh
Sum of electronic and thermal Energies -2299.342946 Eh
Sum of electronic and thermal Enthalpies -2299.342002 Eh
Sum of electronic and thermal Free Energies -2299.442614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0791 -0.0657 2.7404 10.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2803 -231.7950 -197.5976 -11.4141 3.2435 -18.6970

JOB |

Energies

Energy Value Units
SCF Done: -2299.75104337 Eh

Energy Value Units
HF -2299.7510434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0791 -0.0657 2.7404 10.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2803 -231.7950 -197.5976 -11.4141 3.2435 -18.6970

JOB |

Energies

Energy Value Units
SCF Done: -2299.75104337 Eh

Energy Value Units
HF -2299.7510434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0791 -0.0657 2.7404 10.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2803 -231.7950 -197.5976 -11.4141 3.2435 -18.6970

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.88319706 Eh

Energy Value Units
HF -2299.8831971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9165 0.0134 2.5918 10.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7648 -231.1076 -197.0406 -11.6100 3.0341 -18.5356

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