GENERAL INFO

Title: Tetraniliprole_CONF218_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348170
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H16ClF3N10O2
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: -2306.25347940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9238 5.1693 3.1096 6.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0863 -228.3627 -191.0508 -5.6615 -11.7062 -0.8310

JOB |

Energies

Energy Value Units
SCF Done: -2306.25347940 Eh
Zero-point correction 0.378439 Eh
Thermal correction to Energy 0.412161 Eh
Thermal correction to Enthalpy 0.413105 Eh
Thermal correction to Gibbs Free Energy 0.306455 Eh
Sum of electronic and zero-point Energies -2305.875040 Eh
Sum of electronic and thermal Energies -2305.841319 Eh
Sum of electronic and thermal Enthalpies -2305.840375 Eh
Sum of electronic and thermal Free Energies -2305.947024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9238 5.1693 3.1096 6.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0863 -228.3627 -191.0508 -5.6615 -11.7062 -0.8310

JOB |

Energies

Energy Value Units
SCF Done: -2306.25347940 Eh

Energy Value Units
HF -2306.2534794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9238 5.1693 3.1096 6.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0863 -228.3627 -191.0508 -5.6615 -11.7062 -0.8310

JOB |

Energies

Energy Value Units
SCF Done: -2306.25347940 Eh

Energy Value Units
HF -2306.2534794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9238 5.1693 3.1096 6.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0863 -228.3627 -191.0508 -5.6615 -11.7062 -0.8310

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2306.38483411 Eh

Energy Value Units
HF -2306.3848341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7360 5.0971 3.0931 6.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4812 -227.3760 -190.3938 -6.1696 -11.3258 -0.8722

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