GENERAL INFO

Title: mefentrifluconazole_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432146
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1769.82390833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1202 2.0016 6.6497 7.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3235 -179.5785 -157.4983 -13.9700 -14.7182 -2.7244

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Energies

Energy Value Units
SCF Done: -1769.82390833 Eh
Zero-point correction 0.308567 Eh
Thermal correction to Energy 0.330809 Eh
Thermal correction to Enthalpy 0.331754 Eh
Thermal correction to Gibbs Free Energy 0.254920 Eh
Sum of electronic and zero-point Energies -1769.515341 Eh
Sum of electronic and thermal Energies -1769.493099 Eh
Sum of electronic and thermal Enthalpies -1769.492155 Eh
Sum of electronic and thermal Free Energies -1769.568988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1202 2.0016 6.6497 7.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3235 -179.5785 -157.4983 -13.9700 -14.7182 -2.7244

JOB |

Energies

Energy Value Units
SCF Done: -1769.82390833 Eh

Energy Value Units
HF -1769.8239083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1202 2.0016 6.6497 7.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3235 -179.5785 -157.4983 -13.9700 -14.7182 -2.7244

JOB |

Energies

Energy Value Units
SCF Done: -1769.82390833 Eh

Energy Value Units
HF -1769.8239083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1202 2.0016 6.6497 7.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3235 -179.5785 -157.4983 -13.9700 -14.7182 -2.7244

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1769.91679296 Eh

Energy Value Units
HF -1769.916793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1622 1.8846 6.5561 7.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2635 -178.5196 -156.8062 -13.4889 -13.8575 -2.5538

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