GENERAL INFO

Title: ipconazole_RRR_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432198
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: -1400.39547507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6343 -0.0171 -3.9456 3.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8075 -151.0647 -139.0434 -5.7456 -0.7564 2.2233

JOB |

Energies

Energy Value Units
SCF Done: -1400.39547507 Eh
Zero-point correction 0.398176 Eh
Thermal correction to Energy 0.419583 Eh
Thermal correction to Enthalpy 0.420527 Eh
Thermal correction to Gibbs Free Energy 0.346359 Eh
Sum of electronic and zero-point Energies -1399.997300 Eh
Sum of electronic and thermal Energies -1399.975892 Eh
Sum of electronic and thermal Enthalpies -1399.974948 Eh
Sum of electronic and thermal Free Energies -1400.049116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6343 -0.0171 -3.9456 3.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8075 -151.0647 -139.0434 -5.7456 -0.7564 2.2233

JOB |

Energies

Energy Value Units
SCF Done: -1400.39547507 Eh

Energy Value Units
HF -1400.3954751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6343 -0.0171 -3.9456 3.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8075 -151.0647 -139.0434 -5.7456 -0.7564 2.2233

JOB |

Energies

Energy Value Units
SCF Done: -1400.39547507 Eh

Energy Value Units
HF -1400.3954751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6343 -0.0171 -3.9456 3.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8075 -151.0647 -139.0434 -5.7456 -0.7564 2.2233

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.46006737 Eh

Energy Value Units
HF -1400.4600674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6462 -0.0492 -3.8446 3.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6971 -150.7146 -138.8193 -5.6932 -0.6772 2.2147

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