GENERAL INFO

Title: ipconazole_RRR_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432204
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

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Energies

Energy Value Units
SCF Done: -1400.40324023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2797 1.6096 0.1230 2.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8353 -149.1081 -141.3217 -12.1029 2.8483 4.9530

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Energies

Energy Value Units
SCF Done: -1400.40324023 Eh
Zero-point correction 0.397908 Eh
Thermal correction to Energy 0.419469 Eh
Thermal correction to Enthalpy 0.420413 Eh
Thermal correction to Gibbs Free Energy 0.345805 Eh
Sum of electronic and zero-point Energies -1400.005333 Eh
Sum of electronic and thermal Energies -1399.983772 Eh
Sum of electronic and thermal Enthalpies -1399.982828 Eh
Sum of electronic and thermal Free Energies -1400.057435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2797 1.6096 0.1230 2.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8353 -149.1081 -141.3217 -12.1029 2.8483 4.9530

JOB |

Energies

Energy Value Units
SCF Done: -1400.40324023 Eh

Energy Value Units
HF -1400.4032402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2797 1.6096 0.1230 2.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8353 -149.1081 -141.3217 -12.1029 2.8483 4.9530

JOB |

Energies

Energy Value Units
SCF Done: -1400.40324023 Eh

Energy Value Units
HF -1400.4032402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2797 1.6096 0.1230 2.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8353 -149.1081 -141.3217 -12.1029 2.8483 4.9530

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.46791562 Eh

Energy Value Units
HF -1400.4679156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1974 1.5302 0.1667 2.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4480 -148.7590 -141.1186 -11.9361 2.7431 4.7959

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