GENERAL INFO

Title: ipconazole_RRR_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432203
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24ClN3O
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: -1400.40366941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6171 -0.0727 -3.4342 3.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6556 -150.6130 -139.3472 -5.4046 -1.1121 2.2740

JOB |

Energies

Energy Value Units
SCF Done: -1400.40366941 Eh
Zero-point correction 0.398197 Eh
Thermal correction to Energy 0.419593 Eh
Thermal correction to Enthalpy 0.420537 Eh
Thermal correction to Gibbs Free Energy 0.346278 Eh
Sum of electronic and zero-point Energies -1400.005472 Eh
Sum of electronic and thermal Energies -1399.984076 Eh
Sum of electronic and thermal Enthalpies -1399.983132 Eh
Sum of electronic and thermal Free Energies -1400.057391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6171 -0.0727 -3.4342 3.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6556 -150.6130 -139.3472 -5.4046 -1.1121 2.2740

JOB |

Energies

Energy Value Units
SCF Done: -1400.40366941 Eh

Energy Value Units
HF -1400.4036694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6171 -0.0727 -3.4342 3.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6556 -150.6130 -139.3472 -5.4046 -1.1121 2.2740

JOB |

Energies

Energy Value Units
SCF Done: -1400.40366941 Eh

Energy Value Units
HF -1400.4036694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6171 -0.0727 -3.4342 3.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6556 -150.6130 -139.3472 -5.4046 -1.1121 2.2740

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.46855366 Eh

Energy Value Units
HF -1400.4685537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6296 -0.1024 -3.3336 3.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4511 -150.2537 -139.1319 -5.3447 -1.0335 2.2501

Report data Creative Commons License
This HTML file Creative Commons License