GENERAL INFO

Title: etaconazole_RS_CONF94_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432388
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: -1777.93908295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6387 4.8712 -0.1993 5.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3744 -135.3835 -131.7339 5.7700 7.6336 5.4702

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Energies

Energy Value Units
SCF Done: -1777.93908295 Eh
Zero-point correction 0.278468 Eh
Thermal correction to Energy 0.297182 Eh
Thermal correction to Enthalpy 0.298126 Eh
Thermal correction to Gibbs Free Energy 0.230133 Eh
Sum of electronic and zero-point Energies -1777.660615 Eh
Sum of electronic and thermal Energies -1777.641901 Eh
Sum of electronic and thermal Enthalpies -1777.640957 Eh
Sum of electronic and thermal Free Energies -1777.708950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6387 4.8712 -0.1993 5.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3744 -135.3835 -131.7339 5.7700 7.6336 5.4702

JOB |

Energies

Energy Value Units
SCF Done: -1777.93908295 Eh

Energy Value Units
HF -1777.939083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6387 4.8712 -0.1993 5.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3744 -135.3835 -131.7339 5.7700 7.6336 5.4702

JOB |

Energies

Energy Value Units
SCF Done: -1777.93908295 Eh

Energy Value Units
HF -1777.939083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6387 4.8712 -0.1993 5.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3744 -135.3835 -131.7339 5.7700 7.6336 5.4702

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1778.00726239 Eh

Energy Value Units
HF -1778.0072624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5610 4.7742 -0.2352 5.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1257 -135.1819 -131.3606 5.6666 7.4254 5.3179

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