GENERAL INFO

Title: ipconazole_RRS_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432186
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: -1400.39354078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9382 -5.5562 0.1820 6.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1929 -166.4705 -141.7317 -10.7677 -0.3826 -8.2029

JOB |

Energies

Energy Value Units
SCF Done: -1400.39354078 Eh
Zero-point correction 0.397275 Eh
Thermal correction to Energy 0.419211 Eh
Thermal correction to Enthalpy 0.420155 Eh
Thermal correction to Gibbs Free Energy 0.344803 Eh
Sum of electronic and zero-point Energies -1399.996265 Eh
Sum of electronic and thermal Energies -1399.974330 Eh
Sum of electronic and thermal Enthalpies -1399.973385 Eh
Sum of electronic and thermal Free Energies -1400.048738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9382 -5.5562 0.1820 6.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1929 -166.4705 -141.7317 -10.7677 -0.3826 -8.2029

JOB |

Energies

Energy Value Units
SCF Done: -1400.39354078 Eh

Energy Value Units
HF -1400.3935408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9382 -5.5562 0.1820 6.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1929 -166.4705 -141.7317 -10.7677 -0.3826 -8.2029

JOB |

Energies

Energy Value Units
SCF Done: -1400.39354078 Eh

Energy Value Units
HF -1400.3935408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9382 -5.5562 0.1820 6.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1929 -166.4705 -141.7317 -10.7677 -0.3826 -8.2029

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.45793322 Eh

Energy Value Units
HF -1400.4579332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9734 -5.4376 0.2223 6.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1851 -166.0322 -141.5259 -10.6193 -0.3352 -8.0123

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