GENERAL INFO

Title: etaconazole_RS_CONF100_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432397
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

JOB |

Energies

Energy Value Units
SCF Done: -1777.94424714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3950 4.4705 0.0008 5.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3735 -135.7365 -132.0235 5.4737 7.7058 4.8114

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Energies

Energy Value Units
SCF Done: -1777.94424714 Eh
Zero-point correction 0.278373 Eh
Thermal correction to Energy 0.297081 Eh
Thermal correction to Enthalpy 0.298025 Eh
Thermal correction to Gibbs Free Energy 0.229951 Eh
Sum of electronic and zero-point Energies -1777.665874 Eh
Sum of electronic and thermal Energies -1777.647166 Eh
Sum of electronic and thermal Enthalpies -1777.646222 Eh
Sum of electronic and thermal Free Energies -1777.714296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3950 4.4705 0.0008 5.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3735 -135.7365 -132.0235 5.4737 7.7058 4.8114

JOB |

Energies

Energy Value Units
SCF Done: -1777.94424714 Eh

Energy Value Units
HF -1777.9442471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3950 4.4705 0.0008 5.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3735 -135.7365 -132.0235 5.4737 7.7058 4.8114

JOB |

Energies

Energy Value Units
SCF Done: -1777.94424714 Eh

Energy Value Units
HF -1777.9442471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3950 4.4705 0.0008 5.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3735 -135.7365 -132.0235 5.4737 7.7058 4.8114

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1778.01280506 Eh

Energy Value Units
HF -1778.0128051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3131 4.3725 -0.0291 4.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0387 -135.5269 -131.6533 5.3654 7.4963 4.6538

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