GENERAL INFO

Title: ipconazole_RRS_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432193
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: -1400.40365888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6046 -1.5703 -3.5953 5.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7447 -162.9855 -140.7091 -3.6222 -9.5716 3.2800

JOB |

Energies

Energy Value Units
SCF Done: -1400.40365888 Eh
Zero-point correction 0.397574 Eh
Thermal correction to Energy 0.419271 Eh
Thermal correction to Enthalpy 0.420216 Eh
Thermal correction to Gibbs Free Energy 0.344988 Eh
Sum of electronic and zero-point Energies -1400.006085 Eh
Sum of electronic and thermal Energies -1399.984387 Eh
Sum of electronic and thermal Enthalpies -1399.983443 Eh
Sum of electronic and thermal Free Energies -1400.058671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6046 -1.5703 -3.5953 5.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7447 -162.9855 -140.7091 -3.6222 -9.5716 3.2800

JOB |

Energies

Energy Value Units
SCF Done: -1400.40365888 Eh

Energy Value Units
HF -1400.4036589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6046 -1.5703 -3.5953 5.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7447 -162.9855 -140.7091 -3.6222 -9.5716 3.2800

JOB |

Energies

Energy Value Units
SCF Done: -1400.40365888 Eh

Energy Value Units
HF -1400.4036589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6046 -1.5703 -3.5953 5.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7447 -162.9855 -140.7091 -3.6222 -9.5716 3.2800

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.46845273 Eh

Energy Value Units
HF -1400.4684527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6336 -1.5355 -3.4936 5.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6831 -162.4250 -140.4710 -3.6842 -9.3514 3.1599

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