GENERAL INFO

Title: etaconazole_RS_CONF100_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432392
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1777.93908301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6408 4.8721 -0.2000 5.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3817 -135.3825 -131.7334 5.7694 7.6277 5.4710

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Energies

Energy Value Units
SCF Done: -1777.93908301 Eh
Zero-point correction 0.278466 Eh
Thermal correction to Energy 0.297179 Eh
Thermal correction to Enthalpy 0.298123 Eh
Thermal correction to Gibbs Free Energy 0.230134 Eh
Sum of electronic and zero-point Energies -1777.660617 Eh
Sum of electronic and thermal Energies -1777.641904 Eh
Sum of electronic and thermal Enthalpies -1777.640960 Eh
Sum of electronic and thermal Free Energies -1777.708949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6408 4.8721 -0.2000 5.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3818 -135.3825 -131.7334 5.7694 7.6277 5.4710

JOB |

Energies

Energy Value Units
SCF Done: -1777.93908301 Eh

Energy Value Units
HF -1777.939083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6408 4.8721 -0.2001 5.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3817 -135.3825 -131.7334 5.7694 7.6277 5.4710

JOB |

Energies

Energy Value Units
SCF Done: -1777.93908301 Eh

Energy Value Units
HF -1777.939083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6408 4.8721 -0.2001 5.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3817 -135.3825 -131.7334 5.7694 7.6277 5.4710

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1778.00726076 Eh

Energy Value Units
HF -1778.0072608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5630 4.7752 -0.2360 5.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1329 -135.1811 -131.3601 5.6661 7.4197 5.3187

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