GENERAL INFO

Title: etaconazole_RS_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432394
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15Cl2N3O2
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: -1777.94407504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6665 -2.1502 -3.0443 6.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6910 -151.5941 -134.7973 5.3295 -6.6061 4.4691

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Energies

Energy Value Units
SCF Done: -1777.94407504 Eh
Zero-point correction 0.277782 Eh
Thermal correction to Energy 0.296972 Eh
Thermal correction to Enthalpy 0.297916 Eh
Thermal correction to Gibbs Free Energy 0.226592 Eh
Sum of electronic and zero-point Energies -1777.666293 Eh
Sum of electronic and thermal Energies -1777.647103 Eh
Sum of electronic and thermal Enthalpies -1777.646159 Eh
Sum of electronic and thermal Free Energies -1777.717483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6665 -2.1502 -3.0443 6.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6910 -151.5941 -134.7973 5.3295 -6.6061 4.4691

JOB |

Energies

Energy Value Units
SCF Done: -1777.94407504 Eh

Energy Value Units
HF -1777.944075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6665 -2.1502 -3.0443 6.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6910 -151.5941 -134.7973 5.3295 -6.6061 4.4691

JOB |

Energies

Energy Value Units
SCF Done: -1777.94407504 Eh

Energy Value Units
HF -1777.944075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6665 -2.1502 -3.0443 6.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6910 -151.5941 -134.7973 5.3295 -6.6061 4.4691

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1778.01271560 Eh

Energy Value Units
HF -1778.0127156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6231 -2.0537 -2.9715 6.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6996 -150.9351 -134.5945 5.2171 -6.4110 4.3617

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