GENERAL INFO

Title: etaconazole_RR_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432407
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: -1777.93819592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3003 2.6183 -1.1450 3.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9632 -132.4234 -135.0213 7.0911 -1.8222 -6.8068

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Energies

Energy Value Units
SCF Done: -1777.93819592 Eh
Zero-point correction 0.277980 Eh
Thermal correction to Energy 0.296906 Eh
Thermal correction to Enthalpy 0.297850 Eh
Thermal correction to Gibbs Free Energy 0.228772 Eh
Sum of electronic and zero-point Energies -1777.660216 Eh
Sum of electronic and thermal Energies -1777.641290 Eh
Sum of electronic and thermal Enthalpies -1777.640345 Eh
Sum of electronic and thermal Free Energies -1777.709424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3003 2.6183 -1.1450 3.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9632 -132.4234 -135.0213 7.0911 -1.8222 -6.8068

JOB |

Energies

Energy Value Units
SCF Done: -1777.93819592 Eh

Energy Value Units
HF -1777.9381959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3003 2.6183 -1.1450 3.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9632 -132.4234 -135.0213 7.0911 -1.8222 -6.8068

JOB |

Energies

Energy Value Units
SCF Done: -1777.93819592 Eh

Energy Value Units
HF -1777.9381959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3003 2.6183 -1.1450 3.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9632 -132.4234 -135.0213 7.0911 -1.8222 -6.8068

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1778.00646171 Eh

Energy Value Units
HF -1778.0064617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2606 2.5329 -1.1149 3.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8070 -132.1567 -134.6776 6.8997 -1.6286 -6.5802

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