GENERAL INFO

Title: tetraconazole_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431816
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2F4N3O
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: -2061.68341362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 1.5883 2.2472 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3848 -157.6946 -141.9344 3.0588 -15.0940 9.8971

JOB |

Energies

Energy Value Units
SCF Done: -2061.68341362 Eh
Zero-point correction 0.236615 Eh
Thermal correction to Energy 0.257483 Eh
Thermal correction to Enthalpy 0.258427 Eh
Thermal correction to Gibbs Free Energy 0.182558 Eh
Sum of electronic and zero-point Energies -2061.446799 Eh
Sum of electronic and thermal Energies -2061.425930 Eh
Sum of electronic and thermal Enthalpies -2061.424986 Eh
Sum of electronic and thermal Free Energies -2061.500856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 1.5883 2.2472 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3848 -157.6946 -141.9344 3.0588 -15.0940 9.8971

JOB |

Energies

Energy Value Units
SCF Done: -2061.68341362 Eh

Energy Value Units
HF -2061.6834136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 1.5883 2.2472 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3848 -157.6946 -141.9344 3.0588 -15.0940 9.8971

JOB |

Energies

Energy Value Units
SCF Done: -2061.68341362 Eh

Energy Value Units
HF -2061.6834136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 1.5883 2.2472 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3848 -157.6946 -141.9344 3.0588 -15.0940 9.8971

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.76803462 Eh

Energy Value Units
HF -2061.7680346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0071 1.5133 2.2664 2.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8533 -156.8599 -141.4532 2.8872 -14.6304 9.6204

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