GENERAL INFO

Title: ipconazole_RSS_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432156
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1400.39781921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5803 -0.4423 3.8404 7.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5816 -151.5963 -143.1701 -7.8880 -7.4523 0.2685

JOB |

Energies

Energy Value Units
SCF Done: -1400.39781921 Eh
Zero-point correction 0.398171 Eh
Thermal correction to Energy 0.419439 Eh
Thermal correction to Enthalpy 0.420383 Eh
Thermal correction to Gibbs Free Energy 0.347723 Eh
Sum of electronic and zero-point Energies -1399.999648 Eh
Sum of electronic and thermal Energies -1399.978380 Eh
Sum of electronic and thermal Enthalpies -1399.977436 Eh
Sum of electronic and thermal Free Energies -1400.050096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5803 -0.4423 3.8404 7.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5816 -151.5963 -143.1701 -7.8880 -7.4523 0.2685

JOB |

Energies

Energy Value Units
SCF Done: -1400.39781921 Eh

Energy Value Units
HF -1400.3978192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5803 -0.4423 3.8404 7.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5816 -151.5963 -143.1701 -7.8880 -7.4523 0.2685

JOB |

Energies

Energy Value Units
SCF Done: -1400.39781921 Eh

Energy Value Units
HF -1400.3978192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5803 -0.4423 3.8404 7.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5816 -151.5963 -143.1701 -7.8880 -7.4523 0.2685

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.46230938 Eh

Energy Value Units
HF -1400.4623094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5280 -0.4782 3.7457 7.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5580 -151.1584 -142.9391 -7.8530 -7.2047 0.2852

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