GENERAL INFO

Title: ipconazole_RSS_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432158
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: -1400.39907932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5831 -1.1002 -3.8929 7.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4475 -151.1252 -143.2365 6.6027 -9.5482 0.7762

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Energies

Energy Value Units
SCF Done: -1400.39907932 Eh
Zero-point correction 0.397790 Eh
Thermal correction to Energy 0.419176 Eh
Thermal correction to Enthalpy 0.420120 Eh
Thermal correction to Gibbs Free Energy 0.347140 Eh
Sum of electronic and zero-point Energies -1400.001290 Eh
Sum of electronic and thermal Energies -1399.979904 Eh
Sum of electronic and thermal Enthalpies -1399.978959 Eh
Sum of electronic and thermal Free Energies -1400.051939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5831 -1.1002 -3.8929 7.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4475 -151.1252 -143.2365 6.6027 -9.5482 0.7762

JOB |

Energies

Energy Value Units
SCF Done: -1400.39907932 Eh

Energy Value Units
HF -1400.3990793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5831 -1.1002 -3.8929 7.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4475 -151.1252 -143.2365 6.6027 -9.5482 0.7762

JOB |

Energies

Energy Value Units
SCF Done: -1400.39907932 Eh

Energy Value Units
HF -1400.3990793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5831 -1.1002 -3.8929 7.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4475 -151.1252 -143.2365 6.6027 -9.5482 0.7762

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.46351871 Eh

Energy Value Units
HF -1400.4635187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5370 -1.1184 -3.8000 7.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4017 -150.6813 -143.0262 6.6293 -9.2989 0.6686

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