GENERAL INFO

Title: ipconazole_RRS_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432184
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: -1400.39388197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2240 1.1648 -4.2789 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5849 -151.2255 -139.3818 -6.5454 1.0995 0.3259

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Energies

Energy Value Units
SCF Done: -1400.39388197 Eh
Zero-point correction 0.397596 Eh
Thermal correction to Energy 0.419315 Eh
Thermal correction to Enthalpy 0.420259 Eh
Thermal correction to Gibbs Free Energy 0.345654 Eh
Sum of electronic and zero-point Energies -1399.996285 Eh
Sum of electronic and thermal Energies -1399.974567 Eh
Sum of electronic and thermal Enthalpies -1399.973623 Eh
Sum of electronic and thermal Free Energies -1400.048228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2240 1.1649 -4.2789 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5850 -151.2255 -139.3818 -6.5454 1.0995 0.3259

JOB |

Energies

Energy Value Units
SCF Done: -1400.39388197 Eh

Energy Value Units
HF -1400.393882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2240 1.1648 -4.2789 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5850 -151.2255 -139.3818 -6.5454 1.0995 0.3259

JOB |

Energies

Energy Value Units
SCF Done: -1400.39388197 Eh

Energy Value Units
HF -1400.393882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2240 1.1648 -4.2789 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5850 -151.2255 -139.3818 -6.5454 1.0995 0.3259

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.45846378 Eh

Energy Value Units
HF -1400.4584638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2296 1.1014 -4.1819 4.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4633 -150.8552 -139.1621 -6.4617 1.1590 0.3244

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