GENERAL INFO

Title: carfentrazone-ethyl_CONF115_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365454
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14Cl2F3N3O3
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: -2190.39159506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5142 -0.9616 2.6349 3.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7684 -176.4774 -159.6401 24.2726 3.1953 -5.7890

JOB |

Energies

Energy Value Units
SCF Done: -2190.39159506 Eh
Zero-point correction 0.284816 Eh
Thermal correction to Energy 0.310231 Eh
Thermal correction to Enthalpy 0.311175 Eh
Thermal correction to Gibbs Free Energy 0.225312 Eh
Sum of electronic and zero-point Energies -2190.106779 Eh
Sum of electronic and thermal Energies -2190.081364 Eh
Sum of electronic and thermal Enthalpies -2190.080420 Eh
Sum of electronic and thermal Free Energies -2190.166283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5142 -0.9616 2.6349 3.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7684 -176.4774 -159.6401 24.2726 3.1953 -5.7890

JOB |

Energies

Energy Value Units
SCF Done: -2190.39159506 Eh

Energy Value Units
HF -2190.3915951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5142 -0.9616 2.6349 3.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7684 -176.4774 -159.6401 24.2726 3.1953 -5.7890

JOB |

Energies

Energy Value Units
SCF Done: -2190.39159506 Eh

Energy Value Units
HF -2190.3915951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5142 -0.9616 2.6349 3.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7684 -176.4774 -159.6401 24.2726 3.1953 -5.7890

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2190.48537847 Eh

Energy Value Units
HF -2190.4853785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6171 -0.9350 2.6852 3.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5149 -175.8954 -158.7776 24.3387 3.1802 -5.5712

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