GENERAL INFO

Title: mefentrifluconazole_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432142
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: -1769.81698379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4386 2.2336 7.0216 8.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2772 -180.0358 -157.7985 -16.2255 -16.0256 -2.1393

JOB |

Energies

Energy Value Units
SCF Done: -1769.81698379 Eh
Zero-point correction 0.308770 Eh
Thermal correction to Energy 0.330964 Eh
Thermal correction to Enthalpy 0.331908 Eh
Thermal correction to Gibbs Free Energy 0.255450 Eh
Sum of electronic and zero-point Energies -1769.508214 Eh
Sum of electronic and thermal Energies -1769.486020 Eh
Sum of electronic and thermal Enthalpies -1769.485076 Eh
Sum of electronic and thermal Free Energies -1769.561534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4386 2.2336 7.0216 8.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2772 -180.0358 -157.7985 -16.2255 -16.0256 -2.1393

JOB |

Energies

Energy Value Units
SCF Done: -1769.81698379 Eh

Energy Value Units
HF -1769.8169838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4386 2.2336 7.0216 8.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2772 -180.0358 -157.7985 -16.2255 -16.0256 -2.1393

JOB |

Energies

Energy Value Units
SCF Done: -1769.81698379 Eh

Energy Value Units
HF -1769.8169838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4386 2.2336 7.0216 8.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2772 -180.0358 -157.7985 -16.2255 -16.0256 -2.1393

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1769.90931942 Eh

Energy Value Units
HF -1769.9093194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4895 2.1073 6.9460 8.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2232 -179.0067 -157.0725 -15.7697 -15.1455 -2.0127

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