GENERAL INFO

Title: etaconazole_RR_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432408
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1777.94401993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3340 4.7587 -0.1391 5.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4661 -135.2670 -132.3704 -6.1540 -7.0975 4.7764

JOB |

Energies

Energy Value Units
SCF Done: -1777.94401993 Eh
Zero-point correction 0.277978 Eh
Thermal correction to Energy 0.296970 Eh
Thermal correction to Enthalpy 0.297914 Eh
Thermal correction to Gibbs Free Energy 0.227780 Eh
Sum of electronic and zero-point Energies -1777.666042 Eh
Sum of electronic and thermal Energies -1777.647050 Eh
Sum of electronic and thermal Enthalpies -1777.646106 Eh
Sum of electronic and thermal Free Energies -1777.716240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3340 4.7586 -0.1391 5.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4661 -135.2670 -132.3704 -6.1540 -7.0975 4.7764

JOB |

Energies

Energy Value Units
SCF Done: -1777.94401993 Eh

Energy Value Units
HF -1777.9440199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3340 4.7587 -0.1391 5.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4661 -135.2670 -132.3704 -6.1540 -7.0975 4.7764

JOB |

Energies

Energy Value Units
SCF Done: -1777.94401993 Eh

Energy Value Units
HF -1777.9440199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3340 4.7587 -0.1391 5.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4661 -135.2670 -132.3704 -6.1540 -7.0975 4.7764

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1778.01261176 Eh

Energy Value Units
HF -1778.0126118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2682 4.6669 -0.1666 5.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1186 -135.0775 -131.9798 -6.0421 -6.8532 4.6510

Report data Creative Commons License
This HTML file Creative Commons License