GENERAL INFO

Title: mefentrifluconazole_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432143
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: -1769.81698342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4482 2.2372 7.0136 8.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2354 -180.0904 -157.8184 -16.2315 -16.0021 -2.1271

JOB |

Energies

Energy Value Units
SCF Done: -1769.81698342 Eh
Zero-point correction 0.308771 Eh
Thermal correction to Energy 0.330966 Eh
Thermal correction to Enthalpy 0.331910 Eh
Thermal correction to Gibbs Free Energy 0.255431 Eh
Sum of electronic and zero-point Energies -1769.508213 Eh
Sum of electronic and thermal Energies -1769.486018 Eh
Sum of electronic and thermal Enthalpies -1769.485073 Eh
Sum of electronic and thermal Free Energies -1769.561553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4482 2.2372 7.0136 8.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2354 -180.0904 -157.8184 -16.2315 -16.0021 -2.1271

JOB |

Energies

Energy Value Units
SCF Done: -1769.81698342 Eh

Energy Value Units
HF -1769.8169834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4482 2.2372 7.0136 8.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2354 -180.0904 -157.8184 -16.2315 -16.0021 -2.1271

JOB |

Energies

Energy Value Units
SCF Done: -1769.81698342 Eh

Energy Value Units
HF -1769.8169834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4482 2.2372 7.0136 8.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2354 -180.0904 -157.8184 -16.2315 -16.0021 -2.1271

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1769.90931804 Eh

Energy Value Units
HF -1769.909318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4993 2.1106 6.9381 8.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1841 -179.0604 -157.0915 -15.7760 -15.1226 -2.0017

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