GENERAL INFO

Title: hexaconazole_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432263
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17Cl2N3O
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

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Energies

Energy Value Units
SCF Done: -1703.92634858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8527 -0.9582 1.0680 3.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2969 -145.0378 -129.7251 3.1015 9.0333 -2.6390

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Energies

Energy Value Units
SCF Done: -1703.92634858 Eh
Zero-point correction 0.295658 Eh
Thermal correction to Energy 0.314965 Eh
Thermal correction to Enthalpy 0.315909 Eh
Thermal correction to Gibbs Free Energy 0.245549 Eh
Sum of electronic and zero-point Energies -1703.630691 Eh
Sum of electronic and thermal Energies -1703.611383 Eh
Sum of electronic and thermal Enthalpies -1703.610439 Eh
Sum of electronic and thermal Free Energies -1703.680800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8527 -0.9582 1.0680 3.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2969 -145.0378 -129.7251 3.1015 9.0333 -2.6390

JOB |

Energies

Energy Value Units
SCF Done: -1703.92634858 Eh

Energy Value Units
HF -1703.9263486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8527 -0.9582 1.0680 3.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2969 -145.0378 -129.7251 3.1015 9.0333 -2.6390

JOB |

Energies

Energy Value Units
SCF Done: -1703.92634858 Eh

Energy Value Units
HF -1703.9263486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8527 -0.9582 1.0680 3.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2969 -145.0378 -129.7251 3.1015 9.0333 -2.6390

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1703.98790965 Eh

Energy Value Units
HF -1703.9879096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8727 -0.9588 1.0148 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2154 -144.3747 -129.3883 2.9443 8.7293 -2.5090

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