GENERAL INFO

Title: ipconazole_RSR_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432170
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: -1400.39775604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3789 0.0596 4.2233 7.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8921 -150.2748 -141.9836 -7.8803 -7.1542 3.0546

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Energies

Energy Value Units
SCF Done: -1400.39775604 Eh
Zero-point correction 0.398105 Eh
Thermal correction to Energy 0.419261 Eh
Thermal correction to Enthalpy 0.420205 Eh
Thermal correction to Gibbs Free Energy 0.347875 Eh
Sum of electronic and zero-point Energies -1399.999651 Eh
Sum of electronic and thermal Energies -1399.978495 Eh
Sum of electronic and thermal Enthalpies -1399.977551 Eh
Sum of electronic and thermal Free Energies -1400.049881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3789 0.0596 4.2233 7.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8921 -150.2748 -141.9836 -7.8803 -7.1542 3.0546

JOB |

Energies

Energy Value Units
SCF Done: -1400.39775604 Eh

Energy Value Units
HF -1400.397756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3789 0.0596 4.2233 7.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8921 -150.2748 -141.9836 -7.8803 -7.1542 3.0546

JOB |

Energies

Energy Value Units
SCF Done: -1400.39775604 Eh

Energy Value Units
HF -1400.397756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3789 0.0596 4.2233 7.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8921 -150.2748 -141.9836 -7.8802 -7.1542 3.0546

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.46219823 Eh

Energy Value Units
HF -1400.4621982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3345 0.0186 4.1316 7.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8225 -149.8343 -141.8316 -7.8382 -6.9339 3.0613

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