GENERAL INFO

Title: ipconazole_RSS_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432162
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1400.40479788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9115 -2.4281 2.7951 5.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1961 -154.0367 -148.8508 0.3811 -11.8669 -7.0150

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Energies

Energy Value Units
SCF Done: -1400.40479788 Eh
Zero-point correction 0.397858 Eh
Thermal correction to Energy 0.419423 Eh
Thermal correction to Enthalpy 0.420367 Eh
Thermal correction to Gibbs Free Energy 0.345621 Eh
Sum of electronic and zero-point Energies -1400.006940 Eh
Sum of electronic and thermal Energies -1399.985375 Eh
Sum of electronic and thermal Enthalpies -1399.984431 Eh
Sum of electronic and thermal Free Energies -1400.059177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9115 -2.4281 2.7951 5.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1961 -154.0367 -148.8508 0.3811 -11.8669 -7.0150

JOB |

Energies

Energy Value Units
SCF Done: -1400.40479788 Eh

Energy Value Units
HF -1400.4047979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9115 -2.4281 2.7951 5.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1961 -154.0367 -148.8508 0.3811 -11.8669 -7.0150

JOB |

Energies

Energy Value Units
SCF Done: -1400.40479788 Eh

Energy Value Units
HF -1400.4047979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9115 -2.4281 2.7951 5.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1961 -154.0367 -148.8508 0.3811 -11.8669 -7.0150

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.46951984 Eh

Energy Value Units
HF -1400.4695198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9375 -2.4047 2.6996 5.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1165 -153.7738 -148.3270 0.3170 -11.6959 -6.7421

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