GENERAL INFO

Title: mefentrifluconazole_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432147
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: -1769.82390820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1209 2.0027 6.6487 7.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3146 -179.5839 -157.4989 -13.9669 -14.7152 -2.7245

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Energies

Energy Value Units
SCF Done: -1769.82390821 Eh
Zero-point correction 0.308567 Eh
Thermal correction to Energy 0.330809 Eh
Thermal correction to Enthalpy 0.331753 Eh
Thermal correction to Gibbs Free Energy 0.254915 Eh
Sum of electronic and zero-point Energies -1769.515342 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 -1769.568993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1209 2.0027 6.6487 7.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3146 -179.5839 -157.4989 -13.9669 -14.7152 -2.7245

JOB |

Energies

Energy Value Units
SCF Done: -1769.82390820 Eh

Energy Value Units
HF -1769.8239082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1209 2.0027 6.6487 7.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3146 -179.5839 -157.4989 -13.9669 -14.7152 -2.7245

JOB |

Energies

Energy Value Units
SCF Done: -1769.82390821 Eh

Energy Value Units
HF -1769.8239082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1209 2.0027 6.6487 7.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3146 -179.5839 -157.4989 -13.9669 -14.7152 -2.7245

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
-3.1628 1.8856 6.5551 7.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2549 -178.5248 -156.8068 -13.4856 -13.8546 -2.5538

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