GENERAL INFO

Title: pyraflufen-ethyl_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365258
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13Cl2F3N2O4
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: -2210.19298758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2420 4.1531 2.2671 9.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4753 -145.6948 -166.2776 7.9877 9.7042 2.1115

JOB |

Energies

Energy Value Units
SCF Done: -2210.19298758 Eh
Zero-point correction 0.272428 Eh
Thermal correction to Energy 0.297676 Eh
Thermal correction to Enthalpy 0.298620 Eh
Thermal correction to Gibbs Free Energy 0.213926 Eh
Sum of electronic and zero-point Energies -2209.920560 Eh
Sum of electronic and thermal Energies -2209.895312 Eh
Sum of electronic and thermal Enthalpies -2209.894368 Eh
Sum of electronic and thermal Free Energies -2209.979061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2420 4.1531 2.2671 9.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4753 -145.6948 -166.2776 7.9877 9.7042 2.1115

JOB |

Energies

Energy Value Units
SCF Done: -2210.19298758 Eh

Energy Value Units
HF -2210.1929876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2420 4.1531 2.2671 9.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4753 -145.6948 -166.2776 7.9877 9.7042 2.1115

JOB |

Energies

Energy Value Units
SCF Done: -2210.19298758 Eh

Energy Value Units
HF -2210.1929876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2420 4.1531 2.2671 9.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4753 -145.6948 -166.2776 7.9877 9.7042 2.1115

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2210.29203048 Eh

Energy Value Units
HF -2210.2920305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2134 4.0291 2.3379 9.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2853 -145.2337 -165.3160 8.0906 9.8734 2.5772

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