GENERAL INFO

Title: pyraflufen-ethyl_CONF52_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365257
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: -2210.19304904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4749 4.1749 4.1569 10.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1247 -155.3547 -163.1481 -1.7042 -0.0233 4.9740

JOB |

Energies

Energy Value Units
SCF Done: -2210.19304904 Eh
Zero-point correction 0.272537 Eh
Thermal correction to Energy 0.297716 Eh
Thermal correction to Enthalpy 0.298660 Eh
Thermal correction to Gibbs Free Energy 0.214543 Eh
Sum of electronic and zero-point Energies -2209.920512 Eh
Sum of electronic and thermal Energies -2209.895333 Eh
Sum of electronic and thermal Enthalpies -2209.894389 Eh
Sum of electronic and thermal Free Energies -2209.978506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4749 4.1749 4.1569 10.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1247 -155.3547 -163.1481 -1.7042 -0.0233 4.9740

JOB |

Energies

Energy Value Units
SCF Done: -2210.19304904 Eh

Energy Value Units
HF -2210.193049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4749 4.1749 4.1569 10.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1247 -155.3547 -163.1481 -1.7042 -0.0233 4.9740

JOB |

Energies

Energy Value Units
SCF Done: -2210.19304904 Eh

Energy Value Units
HF -2210.193049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4749 4.1749 4.1569 10.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1247 -155.3547 -163.1481 -1.7042 -0.0233 4.9740

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2210.29212162 Eh

Energy Value Units
HF -2210.2921216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4049 4.0801 4.2300 10.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8047 -154.3285 -162.6883 -1.4131 0.1471 5.0350

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