GENERAL INFO

Title: Tetraniliprole_CONF102_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348169
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2306.26167244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1823 0.1477 6.1901 9.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5902 -277.5596 -233.7660 -11.2165 -9.0346 -12.2037

JOB |

Energies

Energy Value Units
SCF Done: -2306.26167244 Eh
Zero-point correction 0.379285 Eh
Thermal correction to Energy 0.411280 Eh
Thermal correction to Enthalpy 0.412225 Eh
Thermal correction to Gibbs Free Energy 0.315315 Eh
Sum of electronic and zero-point Energies -2305.882387 Eh
Sum of electronic and thermal Energies -2305.850392 Eh
Sum of electronic and thermal Enthalpies -2305.849448 Eh
Sum of electronic and thermal Free Energies -2305.946358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1823 0.1477 6.1901 9.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5902 -277.5596 -233.7660 -11.2165 -9.0346 -12.2037

JOB |

Energies

Energy Value Units
SCF Done: -2306.26167244 Eh

Energy Value Units
HF -2306.2616724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1823 0.1477 6.1901 9.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5902 -277.5596 -233.7660 -11.2165 -9.0346 -12.2037

JOB |

Energies

Energy Value Units
SCF Done: -2306.26167244 Eh

Energy Value Units
HF -2306.2616724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1823 0.1477 6.1901 9.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5902 -277.5596 -233.7660 -11.2165 -9.0346 -12.2037

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2306.39245149 Eh

Energy Value Units
HF -2306.3924515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1016 0.1097 6.1430 9.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9629 -276.6126 -232.5498 -10.4466 -8.8335 -12.2045

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