GENERAL INFO

Title: etaconazole_RR_CONF76_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432404
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: -1777.93799340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8847 -4.1543 -1.1336 5.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8479 -152.3238 -128.9928 2.2040 4.0382 5.4919

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Energies

Energy Value Units
SCF Done: -1777.93799340 Eh
Zero-point correction 0.278602 Eh
Thermal correction to Energy 0.297344 Eh
Thermal correction to Enthalpy 0.298288 Eh
Thermal correction to Gibbs Free Energy 0.229671 Eh
Sum of electronic and zero-point Energies -1777.659392 Eh
Sum of electronic and thermal Energies -1777.640650 Eh
Sum of electronic and thermal Enthalpies -1777.639705 Eh
Sum of electronic and thermal Free Energies -1777.708322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8847 -4.1543 -1.1336 5.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8479 -152.3238 -128.9928 2.2040 4.0382 5.4919

JOB |

Energies

Energy Value Units
SCF Done: -1777.93799340 Eh

Energy Value Units
HF -1777.9379934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8847 -4.1543 -1.1336 5.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8479 -152.3238 -128.9928 2.2040 4.0382 5.4918

JOB |

Energies

Energy Value Units
SCF Done: -1777.93799340 Eh

Energy Value Units
HF -1777.9379934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8847 -4.1543 -1.1336 5.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8479 -152.3238 -128.9928 2.2040 4.0382 5.4918

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1778.00629776 Eh

Energy Value Units
HF -1778.0062978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8777 -4.0440 -1.0653 5.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6950 -151.7383 -128.8322 2.1961 3.8357 5.3836

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