GENERAL INFO

Title: ipconazole_RRR_CONF82_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432199
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: -1400.39417575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1132 -1.6114 -0.1076 3.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4671 -148.5886 -142.2378 -8.8729 4.2898 -2.1580

JOB |

Energies

Energy Value Units
SCF Done: -1400.39417575 Eh
Zero-point correction 0.397898 Eh
Thermal correction to Energy 0.419390 Eh
Thermal correction to Enthalpy 0.420335 Eh
Thermal correction to Gibbs Free Energy 0.346299 Eh
Sum of electronic and zero-point Energies -1399.996278 Eh
Sum of electronic and thermal Energies -1399.974785 Eh
Sum of electronic and thermal Enthalpies -1399.973841 Eh
Sum of electronic and thermal Free Energies -1400.047876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1132 -1.6114 -0.1076 3.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4671 -148.5886 -142.2378 -8.8729 4.2898 -2.1580

JOB |

Energies

Energy Value Units
SCF Done: -1400.39417575 Eh

Energy Value Units
HF -1400.3941758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1132 -1.6114 -0.1076 3.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4672 -148.5886 -142.2378 -8.8729 4.2898 -2.1580

JOB |

Energies

Energy Value Units
SCF Done: -1400.39417575 Eh

Energy Value Units
HF -1400.3941758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1132 -1.6114 -0.1076 3.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4672 -148.5886 -142.2378 -8.8729 4.2898 -2.1580

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.45868134 Eh

Energy Value Units
HF -1400.4586813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0112 -1.5915 -0.0512 3.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1353 -148.2675 -141.9879 -8.8882 4.1368 -2.1073

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