GENERAL INFO

Title: etaconazole_RR_CONF87_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432403
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: -1777.93806949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3909 2.9417 -1.3386 4.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3328 -129.7544 -135.6747 6.7280 -0.4351 -6.8238

JOB |

Energies

Energy Value Units
SCF Done: -1777.93806949 Eh
Zero-point correction 0.278285 Eh
Thermal correction to Energy 0.297217 Eh
Thermal correction to Enthalpy 0.298161 Eh
Thermal correction to Gibbs Free Energy 0.228698 Eh
Sum of electronic and zero-point Energies -1777.659785 Eh
Sum of electronic and thermal Energies -1777.640852 Eh
Sum of electronic and thermal Enthalpies -1777.639908 Eh
Sum of electronic and thermal Free Energies -1777.709371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3909 2.9417 -1.3386 4.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3328 -129.7544 -135.6747 6.7280 -0.4351 -6.8238

JOB |

Energies

Energy Value Units
SCF Done: -1777.93806949 Eh

Energy Value Units
HF -1777.9380695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3909 2.9417 -1.3386 4.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3328 -129.7544 -135.6747 6.7280 -0.4351 -6.8238

JOB |

Energies

Energy Value Units
SCF Done: -1777.93806949 Eh

Energy Value Units
HF -1777.9380695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3909 2.9417 -1.3386 4.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3328 -129.7544 -135.6747 6.7280 -0.4351 -6.8238

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1778.00634244 Eh

Energy Value Units
HF -1778.0063424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3016 2.8443 -1.2965 4.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0322 -129.5391 -135.3286 6.5673 -0.3053 -6.5526

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