GENERAL INFO

Title: ipconazole_RSS_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432157
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: -1400.39633058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3860 -3.5125 -0.1144 9.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3819 -159.4752 -150.9884 -1.0892 1.1629 -6.1896

JOB |

Energies

Energy Value Units
SCF Done: -1400.39633058 Eh
Zero-point correction 0.398063 Eh
Thermal correction to Energy 0.419547 Eh
Thermal correction to Enthalpy 0.420491 Eh
Thermal correction to Gibbs Free Energy 0.346588 Eh
Sum of electronic and zero-point Energies -1399.998267 Eh
Sum of electronic and thermal Energies -1399.976784 Eh
Sum of electronic and thermal Enthalpies -1399.975840 Eh
Sum of electronic and thermal Free Energies -1400.049742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3860 -3.5125 -0.1144 9.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3819 -159.4752 -150.9884 -1.0892 1.1629 -6.1896

JOB |

Energies

Energy Value Units
SCF Done: -1400.39633058 Eh

Energy Value Units
HF -1400.3963306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3860 -3.5125 -0.1144 9.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3819 -159.4752 -150.9884 -1.0892 1.1629 -6.1896

JOB |

Energies

Energy Value Units
SCF Done: -1400.39633058 Eh

Energy Value Units
HF -1400.3963306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3860 -3.5125 -0.1144 9.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3819 -159.4752 -150.9884 -1.0892 1.1629 -6.1896

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.46067344 Eh

Energy Value Units
HF -1400.4606734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3089 -3.4329 -0.0411 8.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8066 -159.2309 -150.4436 -1.0617 1.0594 -6.0496

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