GENERAL INFO

Title: mefentrifluconazole_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432140
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H15ClF3N3O2
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: -1769.81698346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4484 2.2376 7.0144 8.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2388 -180.0869 -157.8144 -16.2331 -16.0028 -2.1268

JOB |

Energies

Energy Value Units
SCF Done: -1769.81698346 Eh
Zero-point correction 0.308769 Eh
Thermal correction to Energy 0.330964 Eh
Thermal correction to Enthalpy 0.331909 Eh
Thermal correction to Gibbs Free Energy 0.255434 Eh
Sum of electronic and zero-point Energies -1769.508214 Eh
Sum of electronic and thermal Energies -1769.486019 Eh
Sum of electronic and thermal Enthalpies -1769.485075 Eh
Sum of electronic and thermal Free Energies -1769.561550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4484 2.2376 7.0144 8.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2388 -180.0869 -157.8144 -16.2331 -16.0028 -2.1268

JOB |

Energies

Energy Value Units
SCF Done: -1769.81698346 Eh

Energy Value Units
HF -1769.8169835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4484 2.2376 7.0144 8.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2388 -180.0869 -157.8144 -16.2331 -16.0028 -2.1268

JOB |

Energies

Energy Value Units
SCF Done: -1769.81698346 Eh

Energy Value Units
HF -1769.8169835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4484 2.2376 7.0144 8.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2388 -180.0869 -157.8144 -16.2331 -16.0028 -2.1268

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1769.90931785 Eh

Energy Value Units
HF -1769.9093179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4995 2.1110 6.9389 8.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1875 -179.0569 -157.0877 -15.7776 -15.1232 -2.0013

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