GENERAL INFO

Title: carfentrazone-ethyl_CONF114_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365455
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: -2190.39123515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0880 3.9724 -1.3900 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7127 -158.7045 -171.9292 20.1152 8.6987 -1.7901

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Energies

Energy Value Units
SCF Done: -2190.39123515 Eh
Zero-point correction 0.285139 Eh
Thermal correction to Energy 0.310445 Eh
Thermal correction to Enthalpy 0.311389 Eh
Thermal correction to Gibbs Free Energy 0.226600 Eh
Sum of electronic and zero-point Energies -2190.106096 Eh
Sum of electronic and thermal Energies -2190.080790 Eh
Sum of electronic and thermal Enthalpies -2190.079846 Eh
Sum of electronic and thermal Free Energies -2190.164635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0880 3.9724 -1.3900 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7127 -158.7045 -171.9292 20.1152 8.6987 -1.7901

JOB |

Energies

Energy Value Units
SCF Done: -2190.39123515 Eh

Energy Value Units
HF -2190.3912352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0880 3.9724 -1.3900 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7127 -158.7045 -171.9292 20.1152 8.6987 -1.7901

JOB |

Energies

Energy Value Units
SCF Done: -2190.39123515 Eh

Energy Value Units
HF -2190.3912352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0880 3.9724 -1.3900 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7127 -158.7045 -171.9292 20.1152 8.6987 -1.7901

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2190.48500098 Eh

Energy Value Units
HF -2190.485001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2085 3.9643 -1.4036 5.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4577 -158.1577 -171.0517 20.1265 8.9595 -2.1202

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