GENERAL INFO

Title: etaconazole_RS_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432393
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: -1777.94493054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6233 2.7227 1.9449 4.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8163 -132.4151 -136.7688 8.2715 4.8182 4.8074

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Energies

Energy Value Units
SCF Done: -1777.94493054 Eh
Zero-point correction 0.278156 Eh
Thermal correction to Energy 0.297006 Eh
Thermal correction to Enthalpy 0.297951 Eh
Thermal correction to Gibbs Free Energy 0.229274 Eh
Sum of electronic and zero-point Energies -1777.666774 Eh
Sum of electronic and thermal Energies -1777.647924 Eh
Sum of electronic and thermal Enthalpies -1777.646980 Eh
Sum of electronic and thermal Free Energies -1777.715656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6233 2.7227 1.9449 4.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8163 -132.4151 -136.7688 8.2715 4.8182 4.8074

JOB |

Energies

Energy Value Units
SCF Done: -1777.94493054 Eh

Energy Value Units
HF -1777.9449305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6233 2.7227 1.9449 4.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8163 -132.4151 -136.7688 8.2715 4.8182 4.8074

JOB |

Energies

Energy Value Units
SCF Done: -1777.94493054 Eh

Energy Value Units
HF -1777.9449305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6233 2.7227 1.9449 4.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8163 -132.4151 -136.7688 8.2715 4.8182 4.8074

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1778.01344630 Eh

Energy Value Units
HF -1778.0134463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5538 2.6419 1.8928 4.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5371 -132.2260 -136.3501 8.0533 4.7248 4.6430

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