GENERAL INFO

Title: etaconazole_RR_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432412
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: -1777.94436629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2838 2.5032 -1.1890 3.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5342 -132.4799 -135.2110 6.8453 -2.2415 -6.2174

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Energies

Energy Value Units
SCF Done: -1777.94436629 Eh
Zero-point correction 0.277899 Eh
Thermal correction to Energy 0.296898 Eh
Thermal correction to Enthalpy 0.297842 Eh
Thermal correction to Gibbs Free Energy 0.228356 Eh
Sum of electronic and zero-point Energies -1777.666468 Eh
Sum of electronic and thermal Energies -1777.647469 Eh
Sum of electronic and thermal Enthalpies -1777.646524 Eh
Sum of electronic and thermal Free Energies -1777.716010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2838 2.5032 -1.1890 3.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5343 -132.4799 -135.2110 6.8453 -2.2415 -6.2174

JOB |

Energies

Energy Value Units
SCF Done: -1777.94436629 Eh

Energy Value Units
HF -1777.9443663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2838 2.5032 -1.1890 3.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5342 -132.4799 -135.2110 6.8453 -2.2415 -6.2174

JOB |

Energies

Energy Value Units
SCF Done: -1777.94436629 Eh

Energy Value Units
HF -1777.9443663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2838 2.5032 -1.1890 3.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5343 -132.4799 -135.2110 6.8453 -2.2415 -6.2174

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1778.01298175 Eh

Energy Value Units
HF -1778.0129818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2432 2.4226 -1.1591 3.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2768 -132.2149 -134.8519 6.6439 -2.0501 -5.9861

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