GENERAL INFO

Title: etaconazole_RS_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432390
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: -1777.93935400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9243 3.1276 0.8913 4.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8373 -126.0565 -141.5484 -7.5500 -6.4106 2.2033

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Energies

Energy Value Units
SCF Done: -1777.93935400 Eh
Zero-point correction 0.278693 Eh
Thermal correction to Energy 0.297335 Eh
Thermal correction to Enthalpy 0.298279 Eh
Thermal correction to Gibbs Free Energy 0.230772 Eh
Sum of electronic and zero-point Energies -1777.660661 Eh
Sum of electronic and thermal Energies -1777.642019 Eh
Sum of electronic and thermal Enthalpies -1777.641075 Eh
Sum of electronic and thermal Free Energies -1777.708582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9243 3.1276 0.8913 4.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8373 -126.0565 -141.5484 -7.5500 -6.4106 2.2033

JOB |

Energies

Energy Value Units
SCF Done: -1777.93935400 Eh

Energy Value Units
HF -1777.939354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9243 3.1276 0.8913 4.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8373 -126.0565 -141.5484 -7.5500 -6.4106 2.2033

JOB |

Energies

Energy Value Units
SCF Done: -1777.93935400 Eh

Energy Value Units
HF -1777.939354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9243 3.1276 0.8913 4.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8373 -126.0565 -141.5484 -7.5500 -6.4106 2.2033

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1778.00762235 Eh

Energy Value Units
HF -1778.0076224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8525 3.0411 0.8564 4.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6289 -126.0598 -140.9694 -7.3545 -6.3091 2.1810

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